ContaminantDB: Benzenesulfonic acid, 2,2'-[(9,10-dihydro-9,10-dioxo-1,4-anthracenediyl)diimino]bis[5-methyl-, sodium salt (1:2)

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:54:20 UTC

Update Date

2026-04-17 17:09:20 UTC

Accession Number

CHEM012373

Identification

Common Name

Benzenesulfonic acid, 2,2'-[(9,10-dihydro-9,10-dioxo-1,4-anthracenediyl)diimino]bis[5-methyl-, sodium salt (1:2)

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
C.I. acid green 25	Kegg
D And C green #5	MeSH
D And C green 5	MeSH
Alizarin brilliant green	MeSH
DC Green 5	MeSH
Acid leather green ag	MeSH
Erio fast green GS	MeSH
6,6'-(1,4-Anthraquinonylenediimino)di-m-toluenesulfonic acid disodium salt	MeSH
Disodium;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid	Generator
Disodium;5-methyl-2-[[4-(4-methyl-2-sulphonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulphonate	Generator
Disodium;5-methyl-2-[[4-(4-methyl-2-sulphonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulphonic acid	Generator
Disodium 5-methyl-2-({4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)benzene-1-sulfonic acid	Generator
Disodium 5-methyl-2-({4-[(4-methyl-2-sulphonatophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)benzene-1-sulphonate	Generator
Disodium 5-methyl-2-({4-[(4-methyl-2-sulphonatophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)benzene-1-sulphonic acid	Generator

Chemical Formula

C₂₈H₂₀N₂Na₂O₈S₂

Average Molecular Mass

622.570 g/mol

Monoisotopic Mass

622.046 g/mol

CAS Registry Number

4403-90-1

IUPAC Name

disodium 5-methyl-2-({4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)benzene-1-sulfonate

Traditional Name

disodium 5-methyl-2-({4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxoanthracen-1-yl}amino)benzenesulfonate

SMILES

[Na+].[Na+].CC1=CC(=C(NC2=C3C(=O)C4=CC=CC=C4C(=O)C3=C(NC3=C(C=C(C)C=C3)S([O-])(=O)=O)C=C2)C=C1)S([O-])(=O)=O

InChI Identifier

InChI=1S/C28H22N2O8S2.2Na/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32;;/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2

InChI Key

FPAYXBWMYIMERV-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Aryl ketone
Aniline or substituted anilines
Aminotoluene
Toluene
Monocyclic benzene moiety
Organosulfonic acid
Vinylogous amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Ketone
Secondary amine
Organic alkali metal salt
Amine
Organic salt
Organic sodium salt
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.0024 g/L	ALOGPS
logP	4.09	ALOGPS
logP	3.78	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	172.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	147.21 m³·mol⁻¹	ChemAxon
Polarizability	57.76 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	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	splash10-00di-0000139000-ac55ad83f3e53eaa92d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0459-0005697000-ebd8e7efe6e36bc86b4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02vi-3005900000-38b2d2b0200499df51a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000009000-ed59072ff55a76796d56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0000009000-ed59072ff55a76796d56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0000009000-ed59072ff55a76796d56	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

20431

Kegg Compound ID

C20337

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Benzenesulfonic acid, 2,2'-[(9,10-dihydro-9,10-dioxo-1,4-anthracenediyl)diimino]bis[5-methyl-, sodium salt (1:2) (CHEM012373)

Structure for CHEM012373: Benzenesulfonic acid, 2,2'-[(9,10-dihydro-9,10-dioxo-1,4-anthracenediyl)diimino]bis[5-methyl-, sodium salt (1:2)