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Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-methoxy-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-, compd. with 2,2',2''-nitrilotris[ethanol] (1:2)
61136-17-2 | DTXSID1069457

Searched by CAS-RN: Found 1 result for '61136-17-2'.

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Intrinsic Properties

Molecular Formula: C46H60N12O14S2

Average Mass: 1069.18 g/mol

Monoisotopic Mass: 1068.379337 g/mol

Structural Identifiers

IUPAC Name: 2,2'-(Ethene-1,2-diyl)bis{5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]benzene-1-sulfonic acid}--2,2',2''-nitrilotri(ethan-1-ol) (1/2)

SMILES: OCCN(CCO)CCO.OCCN(CCO)CCO.COC1=NC(NC2=CC(=C(C=CC3=CC=C(NC4=NC(OC)=NC(NC5=CC=CC=C5)=N4)C=C3S(O)(=O)=O)C=C2)S(O)(=O)=O)=NC(NC2=CC=CC=C2)=N1

InChI String: InChI=1S/C34H30N10O8S2.2C6H15NO3/c1-51-33-41-29(35-23-9-5-3-6-10-23)39-31(43-33)37-25-17-15-21(27(19-25)53(45,46)47)13-14-22-16-18-26(20-28(22)54(48,49)50)38-32-40-30(42-34(44-32)52-2)36-24-11-7-4-8-12-24;2*8-4-1-7(2-5-9)3-6-10/h3-20H,1-2H3,(H,45,46,47)(H,48,49,50)(H2,35,37,39,41,43)(H2,36,38,40,42,44);2*8-10H,1-6H2

InChIKey: AKMBPNNDTFZSLX-UHFFFAOYSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID1069457 (accessed April 26, 2018), Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-methoxy-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-, compd. with 2,2',2''-nitrilotris[ethanol] (1:2)

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

SRS/ChemID matched; SRS trust index 1

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

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1.56 (1)

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LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.56

Not Available

Not Available

No Environmental Fate/Transport Properties Found.

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-methoxy-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-, compd. with 2,2',2''-nitrilotris[ethanol] (1:2)
2,2'-(Ethene-1,2-diyl)bis{5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]benzene-1-sulfonic acid}--2,2',2''-nitrilotri(ethan-1-ol) (1/2)
61136-17-2 Active CAS-RN
EINECS 262-621-5
4,4'-Bis(4-methoxy-6-anilino-s-triazin-2-yl)amino)-2,2'-stilbenedisulfonic acid, ditriethanolamine salt
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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