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    Date

    Comment

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    • Image not found

      03-06-2018

      This didn't show up when I searched for dexamethasone only when I specifically looked with the CAS number.

    • Image not found

      03-03-2018

      Change preferred name to 9,10-Dehydro-19-nortestosterone (or alternative). See https://pubchem.ncbi.nlm.nih.gov/compound/11747706

    • Image not found

      03-03-2018

      DTXCID601033319 associated with this record has no InChIKey despite SMILES and InChI fields. Change preferred name to "1-(4-Carbamoylphenyl)-3-methyl-3-hydroxytriazene" (remove caps)

    • Image not found

      03-03-2018

      DTXCID70976162 associated with this record doesn't have an InChIKey despite SMILES and InChI entries...

    • Image not found

      03-03-2018

      DTXCID401275161 associated with this record doesn't have an InChIKey despite SMILES and InChI entry OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F, InChI=1S/C8HF17O3S/c9-1(6(18,19)20,7(21,22)23)2(10,11)3(12,13)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28)

    • Image not found

      03-01-2018

      Add synonym Triclosan-methyl

    • Image not found

      02-28-2018

      Add synonym N-(4-Aminophenyl)-N-methyl-acetamide

    • Image not found

      02-28-2018

      Add synonym N-Methylacetanilide?

    • Image not found

      02-15-2018

      The stereochemistry on this molecule is incorrect.

    • Image not found

      02-05-2018

      Is 3,3'-Thiodipropionic acid a synonym? If so, please add to the list. I'm cross checking ENTACT lists, and it comes up as the thiodipropionic acid in one of the lists.

    • Image not found

      02-05-2018

      Is levonorgestrel a synonym? Looks like a stereochemistry difference, but I didn't think about it too much.

    • Image not found

      02-05-2018

      The synonym lauryl gallate is not listed in the sunonym section, but it's listed right off the top in the description of the compound. "Dodecyl gallate, or lauryl gallate..." Please add Lauryl gallate to the synonym list. I almost missed it.

    • Image not found

      01-25-2018

      Actually, my mistake, the training set hasn't changed, I just checked a different tab with different training compounds. In any case it would probably be good if it were made more explicit what the implications of the model training set (inside/outside) mean to the lay user, because they might not be aware of the implications of a training set containing, for example, hydrocarbons, being used for a perfluorocompound in the context of biodegradation rates.

    • Image not found

      01-11-2018

      PubChem has a different isomer of this linked in the wiki page: https://pubchem.ncbi.nlm.nih.gov/compound/444098#section=Top

    • Image not found

      01-09-2018

      The lower bound for the range of predicted vapor pressures for propylparaben is unusually low. It is 1000 fold lower then the upper bound. In contrast, the range of the predicted vapor pressures for methylparaben is only 8 fold.

    • Image not found

      01-05-2018

      More overlapping Fs...

    • Image not found

      01-05-2018

      Optimize depiction? Fs overlapping...

    • Image not found

      01-05-2018

      Any way to reduce F overlap in the depiction?

    • Image not found

      01-05-2018

      Check Wiki link (shows redirect note), I now land on https://en.wikipedia.org/wiki/BoPET clicking "read more".

    • Image not found

      01-04-2018

      Check Wikipedia link, current version shows a retired notice, gets redirected to https://en.m.wikipedia.org/wiki/Hyoscine

    • Image not found

      01-03-2018

      TCE still redirects here (https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=TCE), but I agree with the previous comment that this is less common for tetrachloro and rather for trichloroethene (https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=trichloroethene). TCE is not mentioned on the wiki article related to this compound (https://en.wikipedia.org/wiki/Tetrachloroethylene) but is for https://en.wikipedia.org/wiki/Trichloroethylene. Can this synonym redirect be updated?

    • Image not found

      01-02-2018

      Looks like a non-ideal tautomer of https://comptox.epa.gov/dashboard/dsstoxdb/results?search=DTXSID20407557? The preferred name shouldn't be all caps ... but if corrected would overlap with (or be a modified form of) DTXSID20407557 in the current form

    • Image not found

      01-02-2018

      Adjust preferred name to "6-tert-Butyl-3-hydrazinyl-1,2,4-triazin-5(2H)-one" or alternative.

    • Image not found

      01-02-2018

      Adjust preferred name to 4,6-Bis(dimethylamino)-1,3,5-triazin-2(5H)-one or alternative?

    • Image not found

      01-02-2018

      Check Wiki redirect, I currently see "From other capitalisation: This is a redirect from a title with another method of capitalisation. It leads to the title in accordance with the Wikipedia naming conventions for capitalisation, or it leads to a title that is associated in some way with the conventional capitalisation of this redirect title. This may help writing, searching and international language issues. If this redirect is an incorrect capitalisation, then {{R from miscapitalisation}} should be used … Read more" [=> lands on https://en.wikipedia.org/wiki/Gamma-Aminobutyric_acid ]

    • Image not found

      01-02-2018

      This should match to https://en.wikipedia.org/wiki/MPP%2B but note (quote): The chloride salt of MPP+ has been used as a herbicide under the trade name cyperquat (=> check CAS which form should be associated with cyperquat? The Wikipedia CAS fails verification)

    • Image not found

      01-02-2018

      Add synonyms MPPP, Ro 2-0718 (Wikipedia; former appears frequently used)

    • Image not found

      01-02-2018

      Add trade names Requip, Repreve, Ronirol, Adartrel (Wikipedia)

    • Image not found

      01-01-2018

      Change preferred name to o-(Chloroacetylcarbamoyl)fumagillol

    • Image not found

      12-28-2017

      Remove DL from preferred name?

    • Image not found

      12-28-2017

      Remove dl from preferred name?

    • Image not found

      12-28-2017

      Change preferred name to Methionine

    • Image not found

      12-28-2017

      Add DTXSID00864306 and DTXSID60726855 as related

    • Image not found

      12-28-2017

      Add synonym Enalpriat (see Wiki entry) https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=enalaprilat currently returns this result but as integrated source name, doesn't appear to be listed as a synonym

    • Image not found

      12-28-2017

      https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=CWEPACWBWIOYID returns only this record and not the unlabeled compound 4-hydroxypropranolol (https://pubchem.ncbi.nlm.nih.gov/compound/91565). Can the latter be added if not already? Seems often reported.

    • Image not found

      12-28-2017

      Change preferred name to 1-Hydroxybenzotriazole

    • Image not found

      12-28-2017

      According to Wikipedia also known as INN, sold under the trade name Flumadine. Adjust depiction (if not already modified?)

    • Image not found

      12-27-2017

      Add synonyms 2-[(2-chlorophenyl)amino]benzaldehyde and CPAB

    • Image not found

      12-27-2017

      Algal toxic phototransformation product of diclofenac, identified & confirmed analytically & toxicologically in an EDA study: doi:10.1016/j.envpol.2009.12.032

    • Image not found

      12-27-2017

      Mismatch between stereochemistry defined and preferred name; adjust to Oxychlordane ?

    • Image not found

      12-26-2017

      Ionic? See e.g. https://de.m.wikipedia.org/wiki/Propineb (DE and FR only?)

    • Tin

      Image not found

      12-26-2017

      Should this be Sn not SnH2?

    • Image not found

      12-26-2017

      Ionic?

    • Image not found

      12-26-2017

      The preferred name indicates a mix but everything else seems to point to Dipotassium hydrogen phosphite - check and change preferred name if appropriate?

    • Image not found

      12-26-2017

      This record appears to have some inconsistences between stereochemistry definition in the structure and the synonyms / preferred name?

    • Image not found

      12-26-2017

      Change preferred name to Bisphenol P or alternative?

    • Image not found

      12-19-2017

      This compound is not named corrigendum. This error is due to someone misreading this article's title: https://t.co/T7YlXhUewE The compound was mentioned in a corrigendum, but it is definitely not named corrigendum

    • Image not found

      12-14-2017

      Wikipedia entry seems to be for PCBs in general, not Aroclor 1254? https://en.wikipedia.org/wiki/Polychlorinated_biphenyl

    • Image not found

      12-13-2017

      ionic?

    • Image not found

      12-13-2017

      ionic?

    • Image not found

      12-13-2017

      ionic?

    • Image not found

      12-13-2017

      ionic?

    • Image not found

      12-13-2017

      Some names imply a mixture, some a chelate, structure is bonded not ionic whereas PubChem has an ionic form, what is right? https://pubchem.ncbi.nlm.nih.gov/compound/54692981

    • Image not found

      12-12-2017

      SMILES, InChI and image seem to mismatch (InChI points to a salt of some sort?)

    • Image not found

      12-11-2017

      Adjust caps in preferred name to "Dimethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)chlorosilane"

    • Image not found

      12-11-2017

      change preferred name to 4,4,5,5,6,6,6-Heptafluoro-3-(nitromethyl)hexanoic acid or alternative?

    • Image not found

      12-11-2017

      PubChem lists name "Peroxide, bis[2,3,3,3-tetrafluoro-1-oxo-2-(trifluoromethyl)propyl]"

    • Image not found

      12-11-2017

      Take e.g. 2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1-(morpholin-4-yl)heptan-1-one as preferred name?

    • Image not found

      12-11-2017

      Correct Caps in Preferred name to "Tris(4-tert-butylphenyl)sulfonium"

    • Image not found

      12-11-2017

      PubChem lists these synonyms: Methoxynonafluorobutane - trans-1,2-Dichloroethylene 1:1 azeotrope Methoxyperfluorobutane - trans-1,2-Dichloroethylene 1:1 azeotrope Nonafluorobutyl methyl ether - trans-1,2-Dichloroethylene mixture Nonafluoromethoxybutane - trans-1,2-Dichloroethylene 1:1 Azeotrope

    • Image not found

      12-11-2017

      (1) Change preferred name to a different synonym? (2) image seems to need optimization, it doesn't look like a 3:1 in the version I see, two of the groups are overlapping at the C(=O)CC(=O) part. Taking the SMILES gives me this (also not ideal): http://www.simolecule.com/cdkdepict/depict/bow/svg?smi=[Gd].CC(C)(C)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F&abbr=off&hdisp=bridgehead&showtitle=false&zoom=1.6&annotate=none

    • Image not found

      12-11-2017

      PubChem has this listed under the synonym "Er(hfc)3"

    • Image not found

      12-11-2017

      PubChem has this under the synonym "Eu(fod)3-d30" which may be a little more informative and not as long as the alternative name?

    • Image not found

      12-08-2017

      Image of molecule may need optimizing (Ns close to overlapping) - see e.g. http://simolecule.com/cdkdepict/depict/cow/svg?smi=[H][C@]1(CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2)C%23N&abbr=off&hdisp=bridgehead&showtitle=true&zoom=1.6&annotate=mapidx

    • Image not found

      12-08-2017

      Remove [INN:DCF] from preferred name, add synonym "Telebrix" (Wiki)

    • Image not found

      12-08-2017

      Remove [NF] in preferred name, add synonym E961 (Wikipedia)

    • Image not found

      12-08-2017

      Adjust preferred name to either symbol alpha or "alpha-Ketoisocaproic acid" and add synonym "alpha-KIC" and "α-KIC" (Wikipedia)

    • Image not found

      12-07-2017

      Change preferred name to Chlormequat

    • Image not found

      12-07-2017

      Add synonym Alitame and use this as preferred name?

    • Image not found

      12-07-2017

      Adjust preferred name to Denatonium (see also comments for DTXSID8034376)

    • Image not found

      12-07-2017

      Change preferred name to Sulpiride

    • Image not found

      12-07-2017

      Change preferred name to Hexa(methoxymethyl)melamine (or alternative)?

    • Image not found

      12-07-2017

      Add synonyms Prozac and Sarafem (Wikipedia), consider adjusting preferred name to remove +/- ?

    • Image not found

      12-07-2017

      Adjust preferred name to ETEM (delete square bracket content) or alternative?

    • Image not found

      12-07-2017

      Adjust preferred name to symbol (not word) or use alternative synonym?

    • Image not found

      12-07-2017

      Fix caps in preferred name to Gliotoxin

    • Image not found

      12-07-2017

      Fix caps in preferred name to Tuberin

    • Image not found

      12-07-2017

      Adjust preferred name to 2,3-Dimethoxy-5,6-dimethyl-p-benzoquinone (fix caps)

    • Image not found

      12-07-2017

      Fix caps in synonym/preferred name to Rhodomycin A

    • Image not found

      12-07-2017

      Change preferred name to "4,5-Dimethyl-2-[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]phenol" (fix caps etc)

    • Image not found

      12-07-2017

      Very difficult to appreciate the number of carbons (C27H48N6O9) with the current depiction, which looks like a balloon. Not sure if this is better (copy paste from Dashboard SMILES, not optimized), but a little more obviously intuitive: http://simolecule.com/cdkdepict/depict/bow/svg?smi=ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O&abbr=off&hdisp=bridgehead&showtitle=false&zoom=1.6&annotate=none

    • Image not found

      12-05-2017

      curious you have squamocin but not annonacin ... and also lack toxicity

    • Image not found

      12-05-2017

      dopamine receptor toxin info deserves addition

    • Image not found

      12-01-2017

      According to CAS, the CAS # has a F at the 3 position. The name is Benzenesulfonamide, 3-​fluoro-​4-​[(4-​hydroxybutyl)​sulfonyl]​-

    • Image not found

      12-01-2017

      Some mapping info according to https://pubchem.ncbi.nlm.nih.gov/compound/16130140 GRAMICIDIN is a group of peptide antibiotics from BACILLUS brevis. Gramicidin C or S is a cyclic, ten-amino acid polypeptide and gramicidins A, B, D are linear. Gramicidin is one of the two principal components of TYROTHRICIN. Plus: Gramicidin is a heterogeneous mixture of six antibiotic peptides obtained from the soil bacterium Bacillus brevis. Gramicidin is active against most Gram-positive bacteria and against select Gram-negative organisms. It is administered as a topical application.

    • Image not found

      12-01-2017

      The wikipedia redirect claims this is a dimer, worth checking? Compounds of the type Zn(S2CNR2)2 are dimeric, i.e. their proper formula is [Zn(S2CNR2)2]2.

    • Image not found

      12-01-2017

      The Wikipedia page seems to have been moved....

    • Image not found

      12-01-2017

      Add synonym Methyltriphenylphosphonium

    • Image not found

      12-01-2017

      Anatoxin-a, also known as Very Fast Death Factor (VFDF) ... interesting synonym not yet on the list!

    • Image not found

      12-01-2017

      Add synonym Quaternium-15 and quaternium-15 (see Wikipedia)

    • Image not found

      11-29-2017

      Add synonym "1080" - see e.g. wikipedia site: https://en.wikipedia.org/wiki/Sodium_fluoroacetate

    • Image not found

      11-29-2017

      This chemical matches to a search for "1080" https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=1080 Whereas "1080" is a well-known pesticide: https://en.wikipedia.org/wiki/Sodium_fluoroacetate https://comptox.epa.gov/dashboard/dsstoxdb/results?search=199297&cid=121788&formula=2 or https://comptox.epa.gov/dashboard/dsstoxdb/results?search=DTXSID8024311

    • Image not found

      11-28-2017

      Dear EPA Dashboard team, Can you figure out where the "perhydroine" IUPAC-like names are coming from? I suspect there's some (new?) structure-to-name software out there, that either contains bugs or misunderstands the IUPAC recommendations. I was wondering whether you could help figure out the source of IUPAC names/synonyms LIKE %perhydroin%. Hopefully, we can (help) fix these issues before they confuse chemistry students and pollute chemical databases. Many thanks in advance for your help. Best regards, Roger -- Roger Sayle NextMove Software, Cambridge UK

    • Image not found

      11-27-2017

      The structure shown for DTXSID8027903, tris(nonylphenyl)phosphite is incorrect. This is a technical mixture containing many nonyl chain isomers. In fact, the tris(n-nonylphenyl)phosphite isomer shown does not exist in commercial formulations at all (or in any measureable amount). It is likely best to simply represent the nonyl chain as C9H19 to represent the very diverse mixture of isomers present.

    • Image not found

      11-23-2017

      Take an alternative synonym as the preferred name)?

    • Image not found

      11-19-2017

      The experimental boiling point of vanillin at 170C, a wild outlier, is actually a value measured under reduced pressure (20hPa), so it should not be in your stats. Found this info in the OECD data sheet for vanillin.

    • Image not found

      11-15-2017

      Fichtelite has a measured BCF of 4,900 L/kg in freshwater mussel according to ET&C articles Vol. 15, No. 3, pp. 369-375, 1996

    • Image not found

      11-13-2017

      Related to comment just added to DTXSID7047017 - it would be useful for us to know if this CAS number is undefined stereochemistry (a technical mix) or defined ... we would update our records accordingly.

    • Image not found

      11-13-2017

      Comment from structure source: to my knowledge the stilbene-derived fluorescent whitening agents are all trans (E) isomers, as the cis (Z) isomers are not fluorescent (although they might undergo photo-isomerisation to the cis isomers under UV light, and clothing gets yellowish again then...) . Thus I would consider the E,E form the correct one, although I don't know whether it is synthesized in a way that x % of the technical product are actually the inactive E,Z (dunno if this is still active?) or Z,Z forms and thus the undefined stereo would be correct. In the environment E,E is partly transformed to E,Z (maybe also Z,Z) and thus both isomers occur, see: http://pubs.acs.org/doi/pdf/10.1021/es960748a CAS number on record was 27344-41-8 which is DTXSID6036467.

    • Image not found

      11-08-2017

      The CAS name for this compound is "2-​Pyridinamine, 3-​chloro-​N-​[2,​4-​dinitro-​6-​(trifluoromethyl)​phenyl]​-​5-​(trifluoromethyl)​-". This compound has 6 F according to CAS.

    • Image not found

      11-08-2017

      Stereochemistry is inconsistent with CAS

    • Image not found

      11-08-2017

      In the Similar Molecules list, it would be helpful to also have molecular formula, some indentifiers (CAS, etc), average mass and monoisotopic mass.

    • Image not found

      11-07-2017

      Two of the four components of Firemaster 550. Firemaster 550 is composed of 2-ethylhexyl-2,3,4,5-tertrabromobenzoate (TBB), bis(2-ethylhexyl) tetrabromophthalate (TBPH), triphenyl phosphate (TPP), and isopropylated triphenyl phosphate (IPTP)

    • Image not found

      11-07-2017

      Wikipedia link is broken

    • Image not found

      11-05-2017

      Hi, I would like to know the solubility product of ammonium magnesium arsenate (arsenstruvite). Thank you

    • Image not found

      11-02-2017

      I don't think the PAC-1, -2, and -3 values are correct in the ToxVal tab. Looking at page 77 in this doc shows different values. https://sp.eota.energy.gov/pac/teel/Revision_29_Table3.pdf

    • Image not found

      10-28-2017

      Should this be ionic? Looking at the similar molecules will catch another couple of cases...

    • Image not found

      10-28-2017

      Transformation products DTXSID30891509 and DTXSID80891675 both confirmed with ref stds in 10.1021/acs.est.5b05186

    • Image not found

      10-28-2017

      brand name Eutonyl listed in wikipedia site

    • Image not found

      10-28-2017

      Transformation product DTXSID10891582 confirmed by NMR in 10.1021/acs.est.5b05186

    • Image not found

      10-28-2017

      Transformation products: DTXSID10891481, DTXSID60891491 and DTXSID90891580 (confirmed with ref std, ref std and NMR, respectively) described in 10.1021/acs.est.5b05186. All are "first generation" TPs; DTXSID90891580 is both first and second generation, can be formed via DTXSID60891491 as well.

    • Image not found

      10-28-2017

      Transformation product DTXSID90891580 confirmed by NMR in 10.1021/acs.est.5b05186

    • Image not found

      10-28-2017

      Transformation product DTXSID20891578 confirmed by NMR in 10.1021/acs.est.5b05186

    • Image not found

      10-27-2017

      Preferred name is inexact, this is also covered by that name: 1,2,3,6-Tetrahydrophthalimide 85-40-5 | DTXSID8026513

    • Image not found

      10-27-2017

      A name search for N-Ethyl-o-toluenesulfonamide returned this: DTXSID4052637 (2E)-3,6-Dimethylhepta-2,5-dien-1-yl benzoate 94-48-4 whereas the correct match would be DTXSID5052416. I can't see an obvious reason (it's not a synonym), but worth checking?

    • Image not found

      10-27-2017

      The synonym / preferred name is for only one isomer at the moment but there are other tetrachloro isomers possible... e.g. DTXSID4040767

    • Image not found

      10-27-2017

      Additional synonyms in the Wikipedia article; note the synonyms are a little mixed between this stereoisomer (on wiki) and the Dashboard entry without (DTXSID3037094). Wiki lists the CAS of the non-stereo version, but all other details are for this stereoisomer. May need checking in the CAS records which should be which?

    • Image not found

      10-26-2017

      The Wikipedia text contains a few more synonyms for this form of denatonium: denatonium benzoate (under trade names such as BITTERANT-b, BITTER+PLUS, Bitrex or Aversion). The latter is already listed.

    • Image not found

      10-26-2017

      Remove synonym "Denatonium", as Denatonium is DTXSID9043770; this is the benzoate

    • Image not found

      10-26-2017

      This entry has stereochemistry in the name and structure, but InChIKey, SMILES etc without - an exact InChIKey search returns this not https://comptox.epa.gov/dashboard/dsstoxdb/results?search=Dimethenamid (which is the record without stereochem)

    • Image not found

      10-26-2017

      I have a stereo-defined version of this on record as Fluorescent brightener 71 OS(=O)(=O)C1=C(\C=C\C2=C(C=C(NC3=NC(=NC(NC4=CC=CC=C4)=N3)N3CCOCC3)C=C2)S(O)(=O)=O)C=CC(NC2=NC(=NC(NC3=CC=CC=C3)=N2)N2CCOCC2)=C1 YGUMVDWOQQJBGA-VAWYXSNFSA-N

    • Image not found

      10-26-2017

      I have a stereo-defined version of this on record as Fluorescent brightener 351 c1cc(c(cc1)S(=O)(=O)O)/C=C/c2ccc(cc2)c3ccc(cc3)/C=C/c4c(cccc4)S(=O)(=O)O SQAKQVFOMMLRPR-IWGRKNQJSA-N

    • Image not found

      10-26-2017

      I have the synonym amidosulfobetaine-14 on record for this - InChIKey first block match (charge mismatched only; -O not -N)

    • Image not found

      10-26-2017

      Pregnane-3,20-diol, (3alpha)- may be a better preferred name ...

    • Image not found

      10-25-2017

      A couple of comments. One the name needs to be completed. Two, I have seen this with a number of structures on this website where a OC=N bond structure is drawn instead of the more common NC=O. These are tautomeric structures, but C=O bond is preferable to a C=N bond in a majority of quantum chem calcs. The C=O bond is shown as the preferable form in a majority of publications. Why do you prefer to show the C=N form?

    • Image not found

      10-25-2017

      The end of the compound name is "oxime" not "o"

    • Image not found

      10-25-2017

      the name of the compound should end in "oxime" not "oxi".

    • Image not found

      10-25-2017

      Reported in dx.doi.org/10.1002/rcm.3527

    • Image not found

      10-25-2017

      Add synonym OPECs

    • Image not found

      10-25-2017

      dx.doi.org/10.1002/rcm.3527

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      10-25-2017

      Add synonym "OPEO" and "OPEOs". Consider a less specific preferred name such as "Octylphenol ethoxylates"?

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      10-25-2017

      The synonyms do not match with just three isomers, "octylphenol" should encompass a lot more alkyl isomers; some of the synonyms also include the ethoxylates. Should "Octylphenol" be a separate class, or the scope of this one widened?

    • Image not found

      10-25-2017

      Reported in dx.doi.org/10.1021/es4044374 and dx.doi.org/10.1002/rcm.3527

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      10-24-2017

      Add related chemicals DTXSID70147779 and DTXSID00148436

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      10-24-2017

      Add synonym "NPECs"

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      10-23-2017

      Add synonym "Nonylphenolpolyglycol ether sulfate"

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      10-23-2017

      Related classes: DTXSID1027718, DTXSID70891684 plus chemicals within

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      10-23-2017

      Add synonyms: "Nonylphenol ethoxylates and nonylphenol ethoxy sulfates" and "NPEO/NPEOSO4"

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      10-23-2017

      Related classes DTXSID3021857 and DTXSID1027718 plus chemicals within

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      10-23-2017

      Observation: dx.doi.org/10.1021/es4044374 and dx.doi.org/10.1016/j.chroma.2011.02.031

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      10-23-2017

      Add synonym C7-DEA

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      10-23-2017

      Literature: dx.doi.org/10.1021/es4044374 and dx.doi.org/10.1016/S0021-9673(00)00398-8 and dx.doi.org/10.1002/rcm.3527

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      10-23-2017

      Add synonym CDEA, CDEAs

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      10-23-2017

      Related "classes": DTXSID10891668, DTXSID50891667, DTXSID90891666, DTXSID30891665, DTXSID70891664, DTXSID10891663

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      10-23-2017

      dx.doi.org/10.1021/es4044374 and dx.doi.org/10.1039/c1em10150a and dx.doi.org/10.1002/rcm.3527

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      10-23-2017

      Add synonym C12-AEO

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      10-23-2017

      dx.doi.org/10.1021/es4044374 and dx.doi.org/10.1039/c1em10150a and dx.doi.org/10.1002/rcm.3527

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      10-23-2017

      Add synonym C14-AEO

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      10-23-2017

      dx.doi.org/10.1021/es4044374 and dx.doi.org/10.1039/c1em10150a and dx.doi.org/10.1002/rcm.3527

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      10-23-2017

      Synonym C16-AEO

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      10-23-2017

      dx.doi.org/10.1021/es4044374 and dx.doi.org/10.1039/c1em10150a and dx.doi.org/10.1002/rcm.3527

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      10-23-2017

      Add synonym "C18-AEO"

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      10-23-2017

      Related: DTXSID70891669, DTXSID80891670, DTXSID50891682, DTXSID10891683, DTXSID6058631, DTXSID50181318, DTXSID20867814, DTXSID60891638, DTXSID20575669, DTXSID30863903, DTXSID30575670

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      10-23-2017

      Add synonym "AEO" and "AEOs"

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      10-23-2017

      Reported: dx.doi.org/10.1021/es4044374 and dx.doi.org/10.1039/c1em10150a and dx.doi.org/10.1002/rcm.3527

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      10-23-2017

      DOI: 10.1021/acs.est.5b03454

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      10-23-2017

      dx.doi.org/10.1021/es4044374 and dx.doi.org/10.1002/rcm.3527

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      10-23-2017

      Add synonym "NPEOSO4s" and "NPEO-SO4s"

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      10-23-2017

      Observed/reported: dx.doi.org/10.1021/es4044374 and dx.doi.org/10.1016/S0021-9673(00)00398-8 and dx.doi.org/10.1021/es00052a024

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      10-23-2017

      Synonyms "secondary alkyl sulfonates" and "SAS"

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      10-23-2017

      reported ranges in dx.doi.org/10.1021/es4044374 and dx.doi.org/10.1002/rcm.3527 and dx.doi.org/10.1039/c1em10150a

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      10-23-2017

      Add synonym AES

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      10-21-2017

      dx.doi.org/10.1021/es4044374 & dx.doi.org/10.1002/rcm.3527

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      10-21-2017

      dx.doi.org/10.1021/es4044374 & dx.doi.org/10.1002/rcm.3527

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      10-21-2017

      dx.doi.org/10.1021/es4044374 & dx.doi.org/10.1002/rcm.3527

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      10-21-2017

      dx.doi.org/10.1021/es4044374 and dx.doi.org/10.1002/rcm.3527

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      10-21-2017

      Add synonym "AS"

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      10-20-2017

      Which is the correct molecular formula for CAS 51798-72-2 2C97H151N25O34S4 (according to InchI string) or C194H302N50O68S8 (according to "Intrinsic Properties")?

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      10-20-2017

      Change preferred name to (3S)-3-(2-Methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

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      10-20-2017

      Change preferred name to 2',6-Difluoro-5'-[3-(2-hydroxypropan-2-yl)imidazo[1,2-b][1,2,4]triazin-7-yl][1,1'-biphenyl]-2-carbonitrile

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      10-20-2017

      Change preferred name to (2-Ethyl-4-{[(4-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl)methyl]sulfanyl}phenoxy)acetic acid

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      10-20-2017

      This is a single structure assigned to a whole "class" - should this individual structure rather be a "related compound" to a separate class entry, e.g. like Benzenesulfonic acid, mono-C10-16-alkyl derivs., sodium salts, 68081-81-2 | DTXSID0028373

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      10-20-2017

      Benzenesulfonic acid, 98-11-3 is not really a related compound in this case as it has no alkyl substitution. Neither really fit the full description, the triethanolamine salt is missing? But, the latter is a form that would be within the mix at least.

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      10-20-2017

      Add synonym "STA-0DC"

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      10-20-2017

      Add synonym "STADCs" and "STA-DCs"

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      10-19-2017

      Add synonym "STACs"

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      10-19-2017

      Add synonym "C10-DATS"

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      10-19-2017

      Di Corcia et al 1999: 10.1021/es9905952

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      10-19-2017

      Not sure about the "Level 5" curation, this did not come from ACTOR or PubChem and this substance class is well documented in the literature: dx.doi.org/10.1021/es4044374 and dx.doi.org/10.1016/j.watres.2011.03.016 are two more recent that got their information from several detailed Spanish studies...

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      10-19-2017

      Add synonym "DATS", "DATSI"

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      10-19-2017

      Add synonym "SPADCs" and "SPA-DCs"

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      10-19-2017

      Level 2 curation but does not seem to contain any information that describes what this might be. Googling the code gives the Dashboard in 3rd place and only completely unrelated hits otherwise. Any more info available?

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      10-19-2017

      Change preferred name to (2S,3S)-3-Methyl-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)pentanoic acid

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      10-19-2017

      Change preferred name to 1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline hydrochloride (1:1)

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      10-19-2017

      Add synonyms "SPA-8C" and "C8-SPC"

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      10-19-2017

      MOL and SK2 in drive; CDK SMILES: OS(=O)(=O)c1ccc(cc1)C(CC(=O)O)CC |Sg:n:15:m:ht,Sg:n:11:n:ht| SPA-7C; n+m=4

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      10-19-2017

      Add synonyms "C7-SPC" and "SPA-7C"

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      10-19-2017

      This is an individual (representative) structure; change preferred name to one of the systematic names and create a separate entry for the class SPA-8C? SMILES OS(=O)(=O)c1ccc(cc1)C(CC(=O)O)CC |Sg:n:15:m:ht,Sg:n:11:n:ht| SPA-8C; n+m=5 - MOL and SK2 in drive

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      10-19-2017

      CDK SMILES: OS(=O)(=O)c1ccc(cc1)C(CC(=O)O)CC |Sg:n:15:m:ht,Sg:n:11:n:ht| MOL and SK2 in drive.

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      10-19-2017

      I suggest to add the synonym "Sulfophenyl carboxylates" and make this the preferred name, keeping the C3-C15 name as an alternative synonym (this is only an observed range).

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      10-18-2017

      There are many toxpahene related chemicals.....associate more to this chemical

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      10-18-2017

      CDK SMILES: C=1C=C(C=CC1C(CC)CC)S(=O)(=O)O |Sg:n:7:x:ht,Sg:n:9:y:ht| C12-LAS; x,y>=0; x+y=9 AND URL http://www.simolecule.com/cdkdepict/depict/bow/svg?smi=C=1C=C(C=CC1C(CC)CC)S(=O)(=O)O%20%7CSg%3An%3A7%3Ax%3Aht%2CSg%3An%3A9%3Ay%3Aht%7C%20C12-LAS%3B%20x%2Cy%3E=0%3B%20x%2By=9&abbr=off&hdisp=bridgehead&showtitle=true&zoom=1.3&annotate=none MOL and SK2 in drive by DTXSID

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      10-18-2017

      Add all PBB family members to this chemical

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      10-18-2017

      Add synonym and change preferred name to C12-LAS?

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      10-18-2017

      Tricresyl phosphate can have o,m,p- substitution, maybe even mixed. Associate all with this chemical class

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      10-18-2017

      Generic structure for the "C11 class" saved as mol and sk2 to drive with DTXSIDunknown_C11-LAS.

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      10-18-2017

      This is a class of chemicals so please associate all other nonabromo chemicals in this class with this chemical

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      10-18-2017

      This preferred name is for the whole class of C11-LAS, not just this one structure. For this record, change to 4-(undecan-4-yl)benzenesulfonic acid (?). C11-LAS should be a separate "class" entry similar to C10-LAS, DTXSID70891689 (except x+y=8 not 7)

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      10-18-2017

      CDK Depict SMILES: C=1C=C(C=CC1C(CC)CC)S(=O)(=O)O |Sg:n:7:x:ht,Sg:n:9:y:ht| C10-LAS; x,y>=0; x+y=7 OR as URL http://www.simolecule.com/cdkdepict/depict/bow/svg?smi=C=1C=C(C=CC1C(CC)CC)S(=O)(=O)O%20%7CSg%3An%3A7%3Ax%3Aht%2CSg%3An%3A9%3Ay%3Aht%7C%20C10-LAS%3B%20x%2Cy%3E=0%3B%20x%2By=7&abbr=off&hdisp=bridgehead&showtitle=true&zoom=1.3&annotate=none - mol and sk2 by DTXSID in drive

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      10-18-2017

      Sub-class / Subset of LAS: https://comptox.epa.gov/dashboard/dsstoxdb/results?abbreviation=EAWAGSURF&exact=1&mass=0&search=DTXSID3020041&single_component=0

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      10-18-2017

      Add synonym C10-LAS

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      10-18-2017

      CDK Depict: [R]*.C=1C=C(C=CC1)S(=O)(=O)O |m:1:2.3.4.5.6.7| C10-C16 LAS; R=C10-C16 alkyl chain or URL: http://www.simolecule.com/cdkdepict/depict/bow/svg?smi=[R]*.C=1C=C(C=CC1)S(=O)(=O)O%20%7Cm%3A1%3A2.3.4.5.6.7%7C%20C10-C16%20LAS%3B%20R=C10-C16%20alkyl%20chain&abbr=off&hdisp=bridgehead&showtitle=true&zoom=1.3&annotate=none OR plain SMILES (no Markush, p-only) C=1C=C(C=CC1([R]))S(=O)(=O)O MOL and SK2 files in drive; MOL saved with a warning and may not contain full Markush information

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      10-18-2017

      CDK Extended SMILES: C=1C=C(C=CC1C(CC)CC)S(=O)(=O)O |Sg:n:7:x:ht,Sg:n:9:y:ht| LAS; x,y>=0; x+y=7-11; DOI: 10.1002/rcm.3527 [C10-C14 LAS] or as URL: http://www.simolecule.com/cdkdepict/depict/bow/svg?smi=C=1C=C(C=CC1C(CC)CC)S(=O)(=O)O%20%7CSg%3An%3A7%3Ax%3Aht%2CSg%3An%3A9%3Ay%3Aht%7C%20LAS%3B%20x%2Cy%3E=0%3B%20x%2By=7-11%3B%20DOI%3A%2010.1002%2Frcm.3527%20[C10-C14%20LAS]&abbr=off&hdisp=bridgehead&showtitle=true&zoom=1.3&annotate=none The mol and sk2 files named by DTXSID are in drive

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      10-18-2017

      I suggest to add the synonym Krytox and make this the preferred name. The structure appears correct, just missing the repeater unit - n typically 10 to 60. CDK Extended SMILES: FC(C(F)(F)(F))(F)C(F)(F)OC(F)(F)C(F)(F)F |Sg:n:1,2,3,4,5,6,7,8,9,10::ht| Krytox; n=10-60 or URL: http://www.simolecule.com/cdkdepict/depict/bow/svg?smi=FC(C(F)(F)(F))(F)C(F)(F)OC(F)(F)C(F)(F)F%20%7CSg%3An%3A1%2C2%2C3%2C4%2C5%2C6%2C7%2C8%2C9%2C10%3A%3Aht%7C%20Krytox%3B%20n=10-60&abbr=off&hdisp=bridgehead&showtitle=true&zoom=1.3&annotate=none mol and sk2 files named by DTXSID in drive.

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      10-17-2017

      2-Hydroxy ethyl flurazepam may be a better preferred name?

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      10-17-2017

      Preferred name could be one of these two synonyms (not yet present): Norbornene dicyanate; Norbornene diisocyanate. From PubChem.

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      10-17-2017

      Preferred name beta-Estradiol 3-(beta-D-glucuronide) sodium salt (name in PubChem, matches STOFF-IDENT except for salt - but CAS is the salt)

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      10-17-2017

      Change preferred name to Metribuzin-desamino (but keep DA as synonym)?

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      10-17-2017

      Preferred name: 10,11-Dihydroxy-carbamazepine Other synonyms: Carbamazepin-10,11-dihydroxy, and Carbamazepine-10,11-dihydroxy, and so on ...

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      10-17-2017

      The InChIKey matches in STOFF-IDENT too.

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      10-17-2017

      STOFF-IDENT lists this as Diethyl [2-(2,4-difluorophenyl) prop-2-en-1-yl]malonate - this (not listed as a synonym) or another entry may be a better preferred name than the current one. Source: REACH

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      10-17-2017

      Add synonyms Vilan, Subellan, Gevilan, MorZet (all from Wikipedia). Delete [INN:BAN:DCF] from preferred name.

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      10-17-2017

      Remove [INN:DCF] from preferred name

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      10-17-2017

      Delete [INN:BAN:DCF] from preferred name

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      10-17-2017

      Uninformative preferred name, many options, maybe this is slightly better since it contains the name of a related chemical? Erythrosine-aluminum lake

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      10-17-2017

      Remove [INN:BAN:DCF] from preferred name?

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      10-17-2017

      Relatively accepted preferred name seems to be Razoxane. Current preferred name not terribly informative. STOFF-IDENT lists as Dexrazoxane (CAS match)

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      10-17-2017

      Suggested preferred name: C4-C20 Perfluoro alkyl iodides, C4-6 rich

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      10-17-2017

      1-Propanaminium, 2-hydroxy-N,N,N-trimethyl-, 3-((gamma-omega-perfluoro-C6-20-alkyl)thio) derivs., chlorides may be better preferred name. Also on ChemIDplus; STOFF-IDENT match to single structure certainly doesn't match the class name by itself. This also has some additional synonyms. https://chem.nlm.nih.gov/chemidplus/rn/70983-60-7

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      10-17-2017

      (2-Hydroxyethyl)dimethyl(3-((3-sulphopropyl)((tridecafluorohexyl)sulphonyl)amino)propyl)ammonium hydroxide may be a better preferred name?

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      10-17-2017

      Methyl perfluoro(8-(fluoroformyl)-5-methyl-4,7-dioxanonanoate) may be a better preferred name?

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      10-17-2017

      Change preferred name to 5-Chloro-1,3-dimethyl-1h-pyrazole-4-carbonyl chloride (no all caps?)

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      10-17-2017

      A lot of colour synonyms for this one, maybe 1,4-Bis(4-methylanilino)anthracene-9,10-dione is a better preferred name?

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      10-17-2017

      Remove [ISO] from preferred name?

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      10-17-2017

      2,4-Dichloro-5-sulfamoylbenzoic acid may be a more informative preferred name - and seems to be in the synonyms twice?

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      10-17-2017

      Change preferred name to Sulfadicramide?

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      10-17-2017

      Preferred name to 1-(3-Aminophenyl)-5-mercaptotetrazole (no all caps)?

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      10-17-2017

      Preferred name to Hydroquinine (remove all caps)?

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      10-17-2017

      Delete [ISO] from preferred name?

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      10-11-2017

      1,1,1,3,3-Pentafluorobutane may be a more informative preferred name?

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      10-11-2017

      Ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate as preferred name? No all caps?

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      10-11-2017

      3,5-Dibromo-N-(2,4-dibromophenyl)-2-hydroxybenzamide as preferred name?

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      10-11-2017

      Abiet-8(14)-en-18-oic acid may be a more informative preferred name?

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      10-11-2017

      (1S,5R)-6,8-Dioxabicyclo[3.2.1]octan-4-one rather than the ZINC code as preferred name?

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      10-11-2017

      A rather non-unique preferred name ... but a lot of others to choose from. Wiki calls it "Indigo dye"

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      10-11-2017

      N,N-Dimethyldodecanamide as preferred name (this time it needs a few more caps!)

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      10-11-2017

      Gitoxigenin as preferred name (no all caps?)

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      10-11-2017

      1-(4-morpholinophenyl)butan-1-one as preferred name (no all caps?)

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      10-11-2017

      Dicyclopentyldichlorosilane as preferred name (no all caps?)

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      10-11-2017

      ECC seems to be the common synonym in Wiki; not listed as a synonym yet and maybe a more informative preferred name than UT-632?

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      10-11-2017

      Chelidonine (no all caps in preferred name?)

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      10-11-2017

      2-Chloroisobutyryl chloride (no all caps?)

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      10-11-2017

      4-(4-Methoxyphenyl)cyclohexanone (no all caps)?

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      10-11-2017

      (1R,4R,5S)-4-Hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one may be a more informative preferred name?

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      10-11-2017

      Progabide (no all caps) as preferred name?

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      10-11-2017

      Typo in preferred name - should be C.I. Basic Orange 2?

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      10-11-2017

      STOFF-IDENT matched this to CN(C)CC(O)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F from Howard & Muir 2010 EST {2-hydroxy-2-[(tridecafluorohexyl)sulfanyl]ethyl}dimethylamine Not sure if this is a related chemical or the actual identity or CAS match ... ? Dashboard was listed as the source of the name, POLYFLGSID ...

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      10-11-2017

      2-Pyrimidinemethanamine as preferred name?

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      10-11-2017

      4-O-Desmethyl 4-O-Ethyl Trimethoprim and 5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine [STOFF-IDENT] Current preferred name incomplete/contains non-standard abbreviations?

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      10-11-2017

      Short synonym 3-ortho Acetyltylosin in STOFF-IDENT

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      10-11-2017

      Preferred name incomplete and all caps?

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      10-11-2017

      N-Benzyl-2,4-imidazolidione would look a lot nicer...

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      10-11-2017

      Losartan carboxylic acid may be a better (more informative) preferred name. Already present as synonym. All identifiers match in STOFF-IDENT; Lit ref to Schlüsener et al 2015, can look up if needed.

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      10-11-2017

      Preferred name shouldn't be all caps? The wiki page also has some extra synonyms

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      10-10-2017

      This one could do with a better preferred name ... two alternative synonyms already present that may be better.

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      10-10-2017

      This has some interesting classes within classes - the synonyms for Phosphatidylcholine and Phosphatidylserine redirect here; maybe also classes of their own too. https://en.wikipedia.org/wiki/Lecithin

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      10-04-2017

      I think you should delete this because of (TN) is trademark: Butylparaben (TN)

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      10-02-2017

      Add synonym "LAS"?

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      09-16-2017

      The entry for CAS 919005-14-4 shows an incorrect formula and structure. The formula and structure (and SMILES) shown is that of ADONA, CAS 958445-448, which also appears in the Dashboard. The correct formula is 2,3,3-trifluoro-etc., with the H moved adjacent to the carboxyl group.

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      09-11-2017

      for naphthalene - when click on the first point of departrue "details" section that is listed as EPA, one gets a new view with a list of about six studies, but only two studies associated with EPA are listed in the table. There is no information explaining the source of the EPA data on the page that shows the table. This is confusing.

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      09-07-2017

      ...which would be this one? DTXSID70880215

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      09-07-2017

      This CAS matches with the CAS of Nafion: https://en.wikipedia.org/wiki/Nafion

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      09-07-2017

      Should GenX be associated with a non-ammonium salt version?

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      09-06-2017

      As an affected worker, I have a very hard time finding exposure limits on government websites. You don't need more money, you need more productivity, accountability, work ethic, etc. For the two references on 8 hr exposure limits for methane, neither link works - and it links to an EPA site.

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      09-04-2017

      add synonyms "SPACs" and "SPCs"?

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      09-04-2017

      add synonym GES?

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      09-04-2017

      add synonym LAS?

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      09-04-2017

      Consider adding synonym C12AEO-PEGs?

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      09-04-2017

      Consider adding the synonym PEGs as well as PEG, since this is a class? It's quite commonly used.

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      09-01-2017

      I am looking at peroxybenzoylnitrate. The dashboard tells me that the molecules with a methyl group on the benzene ring either meta or para have a similarity of 1 to the molecule (that has no methyl group) but a methyl ortho has a lower similarity.

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      08-17-2017

      Please list the temperature used to determine chemical properties such as Henry's Law.

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      08-16-2017

      https://en.wikipedia.org/wiki/Krytox This structure doesn't match with the range in the Wikipedia site, n=10-60? C23F48O7 has a nice (tentative) hit in a real sample

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      08-15-2017

      SMILES string appears to be duplicated for this entry (CAS # 442690-45-1). As written, the string is two molecules of BDE-182.

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      08-04-2017

      error in the molecular formula : C12H19NO5S2

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      07-27-2017

      Sorry, to clarify, the IARC and IARC cancer links under "Toxicity Values" are not good.

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      07-27-2017

      The IARC link on this page takes you to https://rais.ornl.gov/tools/tox_profiles.html. The IARC cancer link leads nowhere.

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      07-26-2017

      Is there really only one structure associated with this CAS number?

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      07-15-2017

      NPEs are also commonly abbreviated to NPEOs

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      07-15-2017

      Genapol C 050 is mentioned in dx.doi.org/10.1016/S0021-9673(00)00398-8

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      07-15-2017

      Findet 9Q/22 is the technical mix name mentioned in dx.doi.org/10.1002/rcm.3527

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      07-15-2017

      This is listed with trade name "Marlamid DF 1218" in dx.doi.org/10.1016/S0021-9673(00)00398-8

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      07-15-2017

      https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=Alkyl+sulfate+esters-AS redirects to this record, which is not an ester?

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      07-15-2017

      Octylphenol redirects here, yet the name and related chemicals are 1,1,3,3-tetramethylbutylphenol - which is only a subset of all octylphenol isomers? Is this CAS only for these alkyl isomers?

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      07-14-2017

      This preferred name doesn't look great, the IUPAC name looks much better

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      07-13-2017

      What is the half life of methacholine?

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      07-13-2017

      There appears to be a minor mistake in the classification of stereochemistry at the carboxylic acid - it is depicted as R, but it should be S. This is consistent with the Merck Index, Wikipedia, PubChem and ChemSpider entries.

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      07-10-2017

      Isn't the 4-carboxylic acid the preferred name over the 7-carboxylic acid? I.e. 1H-Benzotriazole-4-carboxylic acid?

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      07-07-2017

      Structure shown is not 2-hydroxy-5-methylbenzophenone...............

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      07-07-2017

      Chemical structure is not 2,2’-dihydroxybenzophenone. It's 2, 6'- dihydroxybenzophenone.

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      06-30-2017

      You don't link to ATSDR ToxFAQs or ToxProfiles in your external links. You should put information from other agencies into this database.

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      06-30-2017

      You don't link to ATSDR ToxFAQs or ToxProfiles in your External links for your topics. You need to do this.

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      06-25-2017

      The CAS is not correct. it is for Propanoic acid, 3-[(3-hydroxypropyl)dithio]-

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      06-16-2017

      The structure shown is not 2,4-Dimethoxy-4'-hydroxybenzophenone

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      06-15-2017

      CAS and DTXSID listed underneath chemical name are difficult to read due to spacing of letters/numbers being so close together

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      05-29-2017

      External Feedback/Example/Question re ChemSpider/Dashboard discrepancies (2 structures vs none): For example CAS 1326-82-5 give two structures (http://www.chemspider.com/Search.aspx?rid=a459e28b-2f37-4f8f-a68a-0abb7ffdd1b6 ). One is 2,4-dinitrophenol and the other is 2,10-Dinitro-3H,12H-[1,4]benzothiazino[3,2-b]phenothiazin-3-one. I guess because this is a much more complex mixture than just these two structures?

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      05-29-2017

      The structure for Mevinphos is incorrect, there are two -OH groups instead of =O.

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      05-12-2017

      Search by molecular formula and single component returns this result ... which is not a single component? https://comptox.epa.gov/dashboard/dsstoxdb/results?formula=1&search=C8H15Cl2N5&single_component=1

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      05-07-2017

      water solubility is wrong. Should be miscible.

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      05-06-2017

      1-(2H3)Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine 210049-13-1 | DTXSID70670097 contains an error in the empirical formula due to an error in the deuterium representation and subsequent counting

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      04-25-2017

      Should biphenyl be a part of this group? It doesn't satisfy the basic "chlorine" requirement of "biphenyl with multiple (unknown number) chlorines attached at unknown locations"?

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      04-19-2017

      I can't seem to find documentation on what is the meaning behind the "Top", and "Scaled top" values in this data set. shown in the chemistry dashboard

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      04-13-2017

      Aprepitant has a 4-fluorophenyl, not a 4-fluorocyclohexyl. The link to wikipedia and the following records have the correct structure. https://pubchem.ncbi.nlm.nih.gov/compound/6918365#section=Top https://www.drugbank.ca/drugs/DB00673 http://www.chemspider.com/Chemical-Structure.5293568.html https://www.merck.com/product/usa/pi_circulars/e/emend/emend_pi.pdf

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      04-12-2017

      The link to EHP ... only uses CAS number. Not chemical name. I was looking up mancozeb. So the CAS number didn't work, but the chemical name does. Is there a way to update the search so that it includes both name and number?

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      03-30-2017

      Synonym: TTFA (Any way to bank these reCAPTCHAs so I don't have to do it everytime?)

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      03-30-2017

      Synonym: Thioacetazone

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      03-30-2017

      Consider adding the non lysine salt (https://pubchem.ncbi.nlm.nih.gov/compound/54120) and/or make "stepronin" a synonym.

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      03-30-2017

      Synonym: Onglyza (Name it is marketed under)

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      03-30-2017

      Synonyms: Xeljanz, CP-690550 Wiki Link: https://en.wikipedia.org/wiki/Tofacitinib

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      03-30-2017

      Additional synonyms to consider adding: meta-Chlorophenylpiperazine m-Chlorophenylpiperazine Chlorophenylpiperazine, m- mCPP

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      03-30-2017

      Is there any toxicity data on Meperfluthrin ?

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      03-28-2017

      This structure has strange tagging at the stereocentres and says SMILES not found - but InChI exists. It also doesn't appear in "related compounds" search for compounds that should be related, i.e. not in the results for the second entry here: https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DLNKOYKMWOXYQA

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      03-15-2017

      can you please explore adding ToxTree

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      03-15-2017

      pls add link outs for pubmed articles which often are 10x the # in pubchem and then please be helpful and give us intersection set option. also linkout to Hero if hero has the chemical in its database

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      03-13-2017

      What was the temperature used for determination of the LogP Octanol-Water, Water Solubility, LogKoa Octanol-Air, and Henry's Law Constant?

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      03-12-2017

      I assume this is not meant to be a radical.

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      03-08-2017

      Congrats on this new release! You never cease to deliver. Its AMAZING. Under the bioassays tab, would it be possible to add the X-axis in the figure. Is it that it just needs recentered, or, did you intend not to include? Jill

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      03-03-2017

      addl phys-chem prop available: http://bisphenol-a.org/pdf/Cousins2002.pdf

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      02-24-2017

      When one downloads an Excel file with the bioassay data for Bentazone, an AC50=1 shows for a number of the inactive chemicals without fit information. So it seems that the AC50=1 is some kind of error because without fit information (top/scaled top) there should not be an AC50. Thanks!

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      02-24-2017

      Name of this molecule should be 2,2',4-Tribromodiphenyl ether

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      02-24-2017

      Just a few issues that I think would be helpful to look into. 1. The CASRN for Netropsin (18133-22-7) is actually for a dihydrochloride salt --this form is what would be purchased from a vendor. The formula listed on the Dashboard only includes a single HCl. 2. I have seen many examples for a compound in which it has matches for both salted and desalted forms. Netropsin, however, does not appear to have the free compound (MW ~430) as its own record. 3. It appears the structure of Netropsin is not entirely incorrect. Looking at the bottom of the figure, the correct structure would show the two terminal amino groups attached to a C-NH-R. Currently, it is showing C=N-R. I have included a link to the Sigma-Aldrich website which should help clarify the difference. http://www.sigmaaldrich.com/catalog/product/sigma/n9653?lang=en&region=US

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      02-17-2017

      Has the name been deleeted by misstake?

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      02-16-2017

      The CAS No. 68412-68-0 generate Phosphenous acid. However, it should be Phosphonic acid, perfluoro-C6-12-alkyl derivs.

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      02-16-2017

      This is an imidazole ring. There is a N missing from the ring. It should be in the 3 position, starting with NH as the 1 position and the amine group on the 4 position.

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      02-08-2017

      Note that for PFOA it shows a degradation of ~4 days, when in fact experimental data is clear that it does not degrade under environmentally relevant conditions. Not sure how you are handling substances that don't follow typical models.

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      02-08-2017

      I think you need to recheck the stereochemistry. It does not match with CAS Scifinder.

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      02-02-2017

      The CAS 68391-08-2 should be "Alcohols, C8-14, γ-ω-perfluoro-". However, instead the Dashboard gave Benzoic acid, 2-[(2-phenylethylidene)amino]-, methyl ester 67785-76-6 | DTXSID4070586. It seems to be someting wrong.

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      01-20-2017

      This is thallium hydride!

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      01-19-2017

      This is 4- or 5-aminoacridine. 1-aminoacridine is a different chemical. Remove the synonym for 1-aminoacridine

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      01-10-2017

      I was wondering if under the Bioassay tab (or another appropriate place) if the ToxCast/Tox21 chemical library designation could be added (ToxCast Ph1,2,3, e1k, etc or Tox21 or neither), like in the iCSS Dashboard? Or is this outside the purpose of the Dashboard? Thank you.

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      01-02-2017

      The WIkipedia Page is not mapped to the correct chemical name so shows "From a page move: This is a redirect from a page that has been moved (renamed). This page was kept as a redirect to avoid breaking links, both internal and external, that may have been made to the old page name."

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      12-02-2016

      Hi. Great service you have put together! I have quite a few chemicals ( a couple hundred) where I would like to get chemical properties all into one file. Is there an efficient way to use a web service or bulk download of some sort for this?

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      11-30-2016

      Wrong structure, you are linking to multiple databases with the correct one. Correct PubChem CID: 4436, the shown structure is CID: 610682

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      11-17-2016

      SMILES: FAIL

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      11-16-2016

      Common synonym is "Perfluoropentanoic Acid" or abbreviated "PFPeA"

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      10-26-2016

      SOme of the synonyms need cleaning up plus REMOVE the predicted EPISUITE data and add experimental data from Wikidata for the element.

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      10-26-2016

      I just downloaded the CSV for Exposure data for methyl paraben, and it didn't include the exposure predictions, only the NHANES inferences. I'd like both please!

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      10-25-2016

      Chemical properties lists water solubility, but many experimentalists prefer to solubilize chemicals in organic solvents such as DMSO. Predicting or reporting other solubility properties could be extremely helpful.

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      10-24-2016

      Under External Links, Prediction, the links to nmrdb.org redirect to the generic http://www.nmrdb.org/hmbc/index.shtml?v=v2.70.0 and lose chemical information.

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      10-06-2016

      Should be dihydrochloride http://www.carbosynth.com/carbosynth/website.nsf/(w-productdisplay)/27DAABB0604CFA21802579CF006437EE

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      10-06-2016

      Charge imbalance

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      10-06-2016

      Based on CAS Number should be a sodium salt

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      09-30-2016

      The synonym for this chemical is V???

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      09-28-2016

      Croscarmellose is a polymer...this is a monomer

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      09-27-2016

      The external links to what your data is cited to only states "more coming soon!" rather than actually referring to the original source

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      09-10-2016

      Name looks bad on iPad...lambda5

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      09-10-2016

      Charge neutrality issue

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      09-09-2016

      The chemical formula and molecular weight are incorrect for microcystin-LR (101043-37-2, DTXSID3031654). I currently lists molecular formula of c50h76n10o12 and a mass of 1009.216 g/mol. The correct formula is C49H74N10O12 and a molecular weight of 995.2 g/mol

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      09-01-2016

      Move ions closer together for a nicer depiction?

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      08-31-2016

      Can you add the flash point or predicted flash point to the chemical proprieties list?

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      08-30-2016

      Dibutylitin seems wrong...should be Dibutyltin

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      08-30-2016

      Very bad representation of a Grignard reagent

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      08-30-2016

      Common Synonym for Tetrachloroethylene is PCE...Not usually TCE as shown.

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      08-24-2016

      Not a nice layout for display

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      08-24-2016

      Where is the Wikipedia mapping?

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      08-23-2016

      Boiling point in formaldehyde.... Collision. Curate and delete

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      08-17-2016

      The common abbreviation for perfluorobutane sulfonate is PFBS but the dashboard returned no results when I searched for that. It did find PFOS and PFOA though

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      07-22-2016

      Are the "NCCT_Models", cited as the source of predicted melting point for ethyl 4-wethoxybutyrate (26448-91-9), publically available? They are different from the melting point model used in EPI Suite. Correct?

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      07-13-2016

      Please consider including pKa in the chemical properties. This would be a very useful addition to the presented information.

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      05-12-2016

      The name doesn't appear to match the structure, perhaps the name should be "2-Hydroxy-2-methylpropiophenone"?