ContaminantDB: Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-, tetrasodium salt

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:23:27 UTC

Update Date

2016-11-09 01:14:12 UTC

Accession Number

CHEM010512

Identification

Common Name

Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-, tetrasodium salt

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tetrasodium 5-({6-[bis(2-hydroxyethyl)amino]-4-[(4-sulfonatophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-2-[(e)-2-[4-({6-[bis(2-hydroxyethyl)amino]-4-[(4-sulfonatophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-2-sulfonatophenyl]ethenyl]benzene-1-sulfonic acid	Generator
Tetrasodium 5-({6-[bis(2-hydroxyethyl)amino]-4-[(4-sulphonatophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-2-[(e)-2-[4-({6-[bis(2-hydroxyethyl)amino]-4-[(4-sulphonatophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-2-sulphonatophenyl]ethenyl]benzene-1-sulphonate	Generator
Tetrasodium 5-({6-[bis(2-hydroxyethyl)amino]-4-[(4-sulphonatophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-2-[(e)-2-[4-({6-[bis(2-hydroxyethyl)amino]-4-[(4-sulphonatophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-2-sulphonatophenyl]ethenyl]benzene-1-sulphonic acid	Generator

Chemical Formula

C₄₀H₄₀N₁₂Na₄O₁₆S₄

Average Molecular Mass

1165.030 g/mol

Monoisotopic Mass

1164.116 g/mol

CAS Registry Number

16470-24-9

IUPAC Name

tetrasodium 5-({6-[bis(2-hydroxyethyl)amino]-4-[(4-sulfonatophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-2-[(E)-2-[4-({6-[bis(2-hydroxyethyl)amino]-4-[(4-sulfonatophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-2-sulfonatophenyl]ethenyl]benzene-1-sulfonate

Traditional Name

tetrasodium 5-({4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatophenyl)amino]-3H-1,3,5-triazin-2-ylidene}amino)-2-[(E)-2-[4-({4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatophenyl)amino]-3H-1,3,5-triazin-2-ylidene}amino)-2-sulfonatophenyl]ethenyl]benzenesulfonate

SMILES

[Na+].[Na+].[Na+].[Na+].[H]\C(=C(\[H])C1=C(C=C(C=C1)N=C1NC(=NC(NC2=CC=C(C=C2)S([O-])(=O)=O)=N1)N(CCO)CCO)S([O-])(=O)=O)C1=C(C=C(C=C1)N=C1NC(=NC(NC2=CC=C(C=C2)S([O-])(=O)=O)=N1)N(CCO)CCO)S([O-])(=O)=O

InChI Identifier

InChI=1S/C40H44N12O16S4.4Na/c53-19-15-51(16-20-54)39-47-35(41-27-7-11-31(12-8-27)69(57,58)59)45-37(49-39)43-29-5-3-25(33(23-29)71(63,64)65)1-2-26-4-6-30(24-34(26)72(66,67)68)44-38-46-36(48-40(50-38)52(17-21-55)18-22-56)42-28-9-13-32(14-10-28)70(60,61)62;;;;/h1-14,23-24,53-56H,15-22H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;/q;4*+1/p-4/b2-1+;;;;

InChI Key

CPZFDTYTCMAAQX-MBCFVHIPSA-J

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Sulfonated stilbenes

Direct Parent

Sulfonated stilbenes

Alternative Parents

Substituents

Sulfonated stilbene
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Styrene
Dialkylarylamine
Aniline or substituted anilines
Amino-1,3,5-triazine
Aminotriazine
N-aliphatic s-triazine
Monocyclic benzene moiety
Benzenoid
Triazine
1,3,5-triazine
Organic sulfonic acid or derivatives
Sulfonyl
Heteroaromatic compound
Organosulfonic acid or derivatives
Organosulfonic acid
Alkanolamine
Secondary amine
Azacycle
Organic alkali metal salt
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Amine
Organic nitrogen compound
Organic sodium salt
Organic oxygen compound
Organic salt
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	1.53	ALOGPS
logP	-2.7	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-3.6	ChemAxon
pKa (Strongest Basic)	2.86	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	438.48 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	261.04 m³·mol⁻¹	ChemAxon
Polarizability	106.6 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-e2966fb7bbdc329f52cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-e2966fb7bbdc329f52cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0900000000-e2966fb7bbdc329f52cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-80d9c1350c48e3c714e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-80d9c1350c48e3c714e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0900000000-80d9c1350c48e3c714e2	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

6850780

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-, tetrasodium salt (CHEM010512)

Structure for CHEM010512: Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-, tetrasodium salt