ContaminantDB: 4,4'-bis[[4-[(2-hydroxyethyl)amino]-6-(m-sulfoanilino)-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulfonic acid

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:09:03 UTC

Update Date

2026-03-27 01:14:00 UTC

Accession Number

CHEM044380

Identification

Common Name

4,4'-bis[[4-[(2-hydroxyethyl)amino]-6-(m-sulfoanilino)-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulfonic acid

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-({4-[(2-hydroxyethyl)imino]-6-[(3-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene}amino)-2-[(e)-2-[4-({4-[(2-hydroxyethyl)imino]-6-[(3-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene}amino)-2-sulfophenyl]ethenyl]benzene-1-sulfonate	Generator
5-({4-[(2-hydroxyethyl)imino]-6-[(3-sulphophenyl)imino]-1,3,5-triazinan-2-ylidene}amino)-2-[(e)-2-[4-({4-[(2-hydroxyethyl)imino]-6-[(3-sulphophenyl)imino]-1,3,5-triazinan-2-ylidene}amino)-2-sulphophenyl]ethenyl]benzene-1-sulphonate	Generator
5-({4-[(2-hydroxyethyl)imino]-6-[(3-sulphophenyl)imino]-1,3,5-triazinan-2-ylidene}amino)-2-[(e)-2-[4-({4-[(2-hydroxyethyl)imino]-6-[(3-sulphophenyl)imino]-1,3,5-triazinan-2-ylidene}amino)-2-sulphophenyl]ethenyl]benzene-1-sulphonic acid	Generator

Chemical Formula

C₃₆H₃₆N₁₂O₁₄S₄

Average Molecular Mass

988.990 g/mol

Monoisotopic Mass

988.136 g/mol

CAS Registry Number

47910-88-3

IUPAC Name

5-({4-[(2-hydroxyethyl)imino]-6-[(3-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene}amino)-2-[(E)-2-[4-({4-[(2-hydroxyethyl)imino]-6-[(3-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene}amino)-2-sulfophenyl]ethenyl]benzene-1-sulfonic acid

Traditional Name

SMILES

[H]\C(=C(\[H])C1=C(C=C(C=C1)N=C1NC(NC(N1)=NC1=CC(=CC=C1)S(O)(=O)=O)=NCCO)S(O)(=O)=O)C1=C(C=C(C=C1)N=C1NC(NC(N1)=NC1=CC(=CC=C1)S(O)(=O)=O)=NCCO)S(O)(=O)=O

InChI Identifier

InChI=1S/C36H36N12O14S4/c49-15-13-37-31-43-33(39-23-3-1-5-27(17-23)63(51,52)53)47-35(45-31)41-25-11-9-21(29(19-25)65(57,58)59)7-8-22-10-12-26(20-30(22)66(60,61)62)42-36-46-32(38-14-16-50)44-34(48-36)40-24-4-2-6-28(18-24)64(54,55)56/h1-12,17-20,49-50H,13-16H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48)/b8-7+

InChI Key

BCSZQTDMXPAYQX-BQYQJAHWSA-N

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
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Arylsulfonic acid or derivatives
Aniline or substituted anilines
Styrene
N-aliphatic s-triazine
Secondary aliphatic/aromatic amine
Aminotriazine
Amino-1,3,5-triazine
1,3,5-triazine
Benzenoid
Triazine
Monocyclic benzene moiety
Heteroaromatic compound
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Azacycle
Organoheterocyclic compound
Secondary amine
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
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	0.13 g/L	ALOGPS
logP	-0.77	ALOGPS
logP	-6.7	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-3	ChemAxon
pKa (Strongest Basic)	-0.51	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	404.28 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	242.82 m³·mol⁻¹	ChemAxon
Polarizability	97.77 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	splash10-0079-0000100009-103401b9309d00650cb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-0000501039-6fb5c0fac51183535fe3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0400-0010200093-6564bcc792d8a4b60c1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1000000019-5b1aab5eb4cca7b7f397	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0079-3201001139-5eb903f69eee4af7282a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001u-9401002635-6660aa7e083843d423e9	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

6440854

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

4,4'-bis[[4-[(2-hydroxyethyl)amino]-6-(m-sulfoanilino)-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulfonic acid (CHEM044380)

Structure for CHEM044380: 4,4'-bis[[4-[(2-hydroxyethyl)amino]-6-(m-sulfoanilino)-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulfonic acid