ContaminantDB: Benzenesulfonic acid, [[4-[bis[4-[(sulfophenyl)amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]amino]-, 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 03:41:12 UTC

Update Date

2016-11-09 01:14:25 UTC

Accession Number

CHEM011571

Identification

Common Name

Benzenesulfonic acid, [[4-[bis[4-[(sulfophenyl)amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]amino]-, sodium salt (1:2)

Class

Small Molecule

Description

An organic sodium salt that is the trisodium salt of 4,4'-{({4-cyclohexa-2,5-dien-1-ylidene}methylene)bis}di(benzene-1-sulfonic acid). A histological dye that can be used either on its own or part of a mixture (aniline blue WS) for staining collagen in Masson's trichrome and Mallory's method for connective tissue.

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Acid blue 93	ChEBI
C.I. 42780	ChEBI
C.I. acid blue 93	ChEBI
C.I. acid blue 93, disodium salt	ChEBI
Cotton blue	ChEBI
Helvetia blue	ChEBI
Disodium ((4-(bis(4-((sulphonatophenyl)amino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)amino)benzenesulphonate	MeSH
Disodium;4-[4-[[4-(4-sulfonatoanilino)phenyl]-[4-(4-sulfonatophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonic acid	Generator
Disodium;4-[4-[[4-(4-sulphonatoanilino)phenyl]-[4-(4-sulphonatophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulphonate	Generator
Disodium;4-[4-[[4-(4-sulphonatoanilino)phenyl]-[4-(4-sulphonatophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulphonic acid	Generator
Methyl blue	MeSH

Chemical Formula

C₃₇H₂₇N₃Na₂O₉S₃

Average Molecular Mass

799.790 g/mol

Monoisotopic Mass

799.070 g/mol

CAS Registry Number

28983-56-4

IUPAC Name

disodium 4-{[4-({4-[(4-sulfonatophenyl)amino]phenyl}({4-[(4-sulfophenyl)imino]cyclohexa-2,5-dien-1-ylidene})methyl)phenyl]amino}benzene-1-sulfonate

Traditional Name

disodium 4-{[4-({4-[(4-sulfonatophenyl)amino]phenyl}({4-[(4-sulfophenyl)imino]cyclohexa-2,5-dien-1-ylidene})methyl)phenyl]amino}benzenesulfonate

SMILES

[Na+].[Na+].OS(=O)(=O)C1=CC=C(C=C1)N=C1C=CC(C=C1)=C(C1=CC=C(NC2=CC=C(C=C2)S([O-])(=O)=O)C=C1)C1=CC=C(NC2=CC=C(C=C2)S([O-])(=O)=O)C=C1

InChI Identifier

InChI=1S/C37H29N3O9S3.2Na/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49;;/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2

InChI Key

MCPLVIGCWWTHFH-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Aniline or substituted anilines
Azomethine
Secondary ketimine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Secondary amine
Organic alkali metal salt
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Amine
Organosulfur compound
Organonitrogen compound
Organopnictogen compound
Carbonyl group
Organic sodium salt
Organic salt
Organic nitrogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic sodium salt (CHEBI:87472 )

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	0.00086 g/L	ALOGPS
logP	3.27	ALOGPS
logP	3.89	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	-3.6	ChemAxon
pKa (Strongest Basic)	7.98	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	205.19 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	209.42 m³·mol⁻¹	ChemAxon
Polarizability	77.49 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	splash10-0udi-0000000090-8feb46103a2d5446c14f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000011090-1627edea5aa64b7c3a84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zi0-0500096000-f0a4bf141ebb563c9dd2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000000900-02ef9da5d763eb85ab56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0000000900-02ef9da5d763eb85ab56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0000000900-02ef9da5d763eb85ab56	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

Methyl blue

Chemspider ID

Not Available

ChEBI ID

87472

PubChem Compound ID

14513727

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=25464316

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25527986

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=26230736

Benzenesulfonic acid, [[4-[bis[4-[(sulfophenyl)amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]amino]-, sodium salt (1:2) (CHEM011571)

Structure for CHEM011571: Benzenesulfonic acid, [[4-[bis[4-[(sulfophenyl)amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]amino]-, sodium salt (1:2)