Crowdsourced Comments

Chemical

Structure

Date

Comment

Status

Aspirin 2018-01-09 A new comment on zinc
2,2,3-Trifluoro-3-(1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy)propanoic acid 2017-09-16 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.
Naphthalene 2017-09-11 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.
Ammonium 2-(perfluoropropoxy)perfluoropropionate 2017-09-07 ...which would be this one? DTXSID70880215
Perfluorosulfonic acid, PTFE copolymer 2017-09-07 This CAS matches with the CAS of Nafion: https://en.wikipedia.org/wiki/Nafion
Ammonium 2-(perfluoropropoxy)perfluoropropionate 2017-09-07 Should GenX be associated with a non-ammonium salt version?
Methane 2017-09-06 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.
C3-C15 Sulfophenyl carboxylates 2017-09-04 add synonyms "SPACs" and "SPCs"?
Glycol ether sulfates 2017-09-04 add synonym GES?
Alkylbenzenesulfonate, linear 2017-09-04 add synonym LAS?
C12-alcohol polyethoxylate 2017-09-04 Consider adding synonym C12AEO-PEGs?
Polyethylene glycol 2017-09-04 Consider adding the synonym PEGs as well as PEG, since this is a class? It's quite commonly used.
Peroxybenzoyl nitrate 2017-09-01 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.
Peroxyacetyl nitrate 2017-08-17 Please list the temperature used to determine chemical properties such as Henry's Law.
POLYFLGSID_880513 2017-08-16 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
BDE-182 2017-08-15 SMILES string appears to be duplicated for this entry (CAS # 442690-45-1). As written, the string is two molecules of BDE-182.
Dimethenamid ESA 2017-08-04 error in the molecular formula : C12H19NO5S2
2,4-Dichlorophenoxyacetic acid 2017-07-27 Sorry, to clarify, the IARC and IARC cancer links under "Toxicity Values" are not good.
2,4-Dichlorophenoxyacetic acid 2017-07-27 The IARC link on this page takes you to https://rais.ornl.gov/tools/tox_profiles.html. The IARC cancer link leads nowhere.
Perfluoroalcane-C8 2017-07-26 Is there really only one structure associated with this CAS number?
Nonylphenol and Nonylphenol Ethoxylates (NP/NPEs) 2017-07-15 NPEs are also commonly abbreviated to NPEOs
Alcohols, C12-14, ethoxylated 2017-07-15 Genapol C 050 is mentioned in dx.doi.org/10.1016/S0021-9673(00)00398-8
Nonylphenoxy polyethoxy ethanol 2017-07-15 Findet 9Q/22 is the technical mix name mentioned in dx.doi.org/10.1002/rcm.3527
Coconut oil acid/Diethanolamine condensate (2:1) 2017-07-15 This is listed with trade name "Marlamid DF 1218" in dx.doi.org/10.1016/S0021-9673(00)00398-8
Sodium dodecyl sulfate 2017-07-15 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?
(1,1,3,3-Tetramethylbutyl)phenol 2017-07-15 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?
Bis[1-cyclohexyl-1-(hydroxy-kappaO)-2-(oxo-kappaO)hydrazinato]copper 2017-07-14 This preferred name doesn't look great, the IUPAC name looks much better
Methacholine 2017-07-13 What is the half life of methacholine?
Vancomycin 2017-07-13 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.
1H-Benzotriazole-7-carboxylic acid 2017-07-10 Isn't the 4-carboxylic acid the preferred name over the 7-carboxylic acid? I.e. 1H-Benzotriazole-4-carboxylic acid?
2-Hydroxy-5-methylbenzophenone 2017-07-07 Structure shown is not 2-hydroxy-5-methylbenzophenone...............
2,2'-Dihydroxybenzophenone 2017-07-07 Chemical structure is not 2,2’-dihydroxybenzophenone. It's 2, 6'- dihydroxybenzophenone.
Lead 2017-06-30 You don't link to ATSDR ToxFAQs or ToxProfiles in your external links. You should put information from other agencies into this database.
Arsenic acid 2017-06-30 You don't link to ATSDR ToxFAQs or ToxProfiles in your External links for your topics. You need to do this.
3-[(3-Hydroxypropyl)disulfanyl]propanoic acid 2017-06-25 The CAS is not correct. it is for Propanoic acid, 3-[(3-hydroxypropyl)dithio]-
2,4-Dimethoxy-4'-hydroxy benzophenone 2017-06-16 The structure shown is not 2,4-Dimethoxy-4'-hydroxybenzophenone
Monosodium citrate 2017-06-15 CAS and DTXSID listed underneath chemical name are difficult to read due to spacing of letters/numbers being so close together
C.I. Sulphur Black 1 2017-05-29 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?
Mevinphos 2017-05-29 The structure for Mevinphos is incorrect, there are two -OH groups instead of =O.
s-Triazine, 2-chloro-4-(ethylamino)-6-(isopropylamino)-, monohydrochloride 2017-05-12 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
Ethanol 2017-05-07 water solubility is wrong. Should be miscible.
1-(<sup>2</sup>H<sub>3</sub>)Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine 2017-05-06 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
Polychlorinated biphenyls 2017-04-25 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"?
Basic Blue 7 2017-04-19 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
Aprepitant 2017-04-13 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
Mancozeb 2017-04-12 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?
1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)- 2017-03-30 Synonym: TTFA (Any way to bank these reCAPTCHAs so I don't have to do it everytime?)
Amithiozone 2017-03-30 Synonym: Thioacetazone
Stepronin lysine salt 2017-03-30 Consider adding the non lysine salt (https://pubchem.ncbi.nlm.nih.gov/compound/54120) and/or make "stepronin" a synonym.
Saxagliptin 2017-03-30 Synonym: Onglyza (Name it is marketed under)
Tofacitinib 2017-03-30 Synonyms: Xeljanz, CP-690550 Wiki Link: https://en.wikipedia.org/wiki/Tofacitinib
1-(3-Chlorophenyl)piperazine 2017-03-30 Additional synonyms to consider adding: meta-Chlorophenylpiperazine m-Chlorophenylpiperazine Chlorophenylpiperazine, m- mCPP
Meperfluthrin 2017-03-30 Is there any toxicity data on Meperfluthrin ?
Phenylpropanolamine 2017-03-28 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
Atrazine 2017-03-22 Atrazine had a toxicity value that was zero. Please check
Bisphenol A 2017-03-15 can you please explore adding ToxTree
Carbon monoxide 2017-03-15 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
Benzene, 1,2-dimethyl-4-(1-phenylethyl)- 2017-03-13 What was the temperature used for determination of the LogP Octanol-Water, Water Solubility, LogKoa Octanol-Air, and Henry's Law Constant?
Triethyllead 2017-03-12 I assume this is not meant to be a radical.
2-Amino-5-nitrophenol 2017-03-08 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
Bisphenol A 2017-03-03 addl phys-chem prop available: http://bisphenol-a.org/pdf/Cousins2002.pdf
Bentazone 2017-02-24 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!
2,4',4-Tribromodiphenyl ether 2017-02-24 Name of this molecule should be 2,2',4-Tribromodiphenyl ether
Netropsin 2017-02-24 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
83042-08-4 2017-02-17 Has the name been deleeted by misstake?
Phosphenous acid 2017-02-16 The CAS No. 68412-68-0 generate Phosphenous acid. However, it should be Phosphonic acid, perfluoro-C6-12-alkyl derivs.
Midaflur 2017-02-16 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.
PFOA 2017-02-08 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.
Adenosine 2017-02-08 I think you need to recheck the stereochemistry. It does not match with CAS Scifinder.
Benzoic acid, 2-[(2-phenylethylidene)amino]-, methyl ester 2017-02-02 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.
Thallium 2017-01-20 This is thallium hydride!
4-Aminoacridine 2017-01-19 This is 4- or 5-aminoacridine. 1-aminoacridine is a different chemical. Remove the synonym for 1-aminoacridine
Perchlorate 2017-01-10 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.
Ascorbic acid 2017-01-02 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."
Sucralose 2016-12-02 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?
Naphazoline 2016-11-30 Wrong structure, you are linking to multiple databases with the correct one. Correct PubChem CID: 4436, the shown structure is CID: 610682
Se-(8-Azidoadenosyl)selenomethionine 2016-11-17 SMILES: FAIL
Perfluorovaleric acid 2016-11-16 Common synonym is "Perfluoropentanoic Acid" or abbreviated "PFPeA"
Boron 2016-10-26 SOme of the synonyms need cleaning up plus REMOVE the predicted EPISUITE data and add experimental data from Wikidata for the element.
Methylparaben 2016-10-26 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!
Nilutamide 2016-10-25 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.
Bisphenol A 2016-10-24 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.
N-[(2R)-2-{2-[(4-Carbamimidoylanilino)methyl]-1-methyl-1H-benzimidazol-5-yl}-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]glycine--methane (1/1) 2016-10-06 Should be dihydrochloride http://www.carbosynth.com/carbosynth/website.nsf/(w-productdisplay)/27DAABB0604CFA21802579CF006437EE
PUBCHEM_54609806 2016-10-06 Charge imbalance
2-Acetamido-2-deoxy-6-O-sulfonatohexopyranosyl-(1->4)hexopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfonatohexopyranosyl-(1->4)hexopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfonatohexopyranos yl-(1->4)hexopyranuronate 2016-10-06 Based on CAS Number should be a sodium salt
Sodium vanadate 2016-09-30 The synonym for this chemical is V???
Carboxymethyl cellulose 2016-09-28 Croscarmellose is a polymer...this is a monomer
1-Nitrobutane 2016-09-27 The external links to what your data is cited to only states "more coming soon!" rather than actually referring to the original source
4-(Chloromethyl)-2-ethoxy-1,3,2lambda~5~-dioxaphospholan-2-one 2016-09-10 Name looks bad on iPad...lambda5
PUBCHEM_54605649 2016-09-10 Charge neutrality issue
Microcystin LR 2016-09-09 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
Sodium chloride 2016-09-01 Move ions closer together for a nicer depiction?
Isopropanol 2016-08-31 Can you add the flash point or predicted flash point to the chemical proprieties list?
Dibutylitin maleate 2016-08-30 Dibutylitin seems wrong...should be Dibutyltin
Magnesium chloride 2,2,6-trimethyl-4-oxo-2H,4H-1,3-dioxin-5-ide (1/1/1) 2016-08-30 Very bad representation of a Grignard reagent
Tetrachloroethylene 2016-08-30 Common Synonym for Tetrachloroethylene is PCE...Not usually TCE as shown.
Calcium chloride 2016-08-24 Not a nice layout for display
Zinc oxide 2016-08-24 Where is the Wikipedia mapping?
Formaldehyde 2016-08-23 Boiling point in formaldehyde.... Collision. Curate and delete
1-Perfluorobutanesulfonic acid 2016-08-17 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
Ethyl 4-ethoxybutyrate 2016-07-22 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?
PFOA 2016-07-13 Please consider including pKa in the chemical properties. This would be a very useful addition to the presented information.
Propylene glycol diacetate 2016-05-12 The name doesn't appear to match the structure, perhaps the name should be "2-Hydroxy-2-methylpropiophenone"?