ContaminantDB: 2-Anthracenesulfonic acid, 1-amino-4-[[3-[[4-chloro-6-[(sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, sodium salt (1:3)

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:36:12 UTC

Update Date

2016-11-09 01:15:05 UTC

Accession Number

CHEM014799

Identification

Common Name

2-Anthracenesulfonic acid, 1-amino-4-[[3-[[4-chloro-6-[(sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, sodium salt (1:3)

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
IARC Carcinogens Group 3
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Blue VRS	Kegg
C.I. acid blue 1	MeSH
Sulphan blue	MeSH
Disulfine blue	MeSH
Blue urs	MeSH
C.I. acid blue 3	MeSH
Sodium 4-((4-(diethylamino)phenyl)(4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene)methyl)benzene-1,3-disulphonate	MeSH
(4-(alpha-(p-(Diethylamino)phenyl)-2,4-disulfobenzylidene)-2,5-cyclohexadien-1-ylidene)diethylammonium hydroxide inner salt sodium salt	MeSH
Alphazurine 2g	MeSH
Bleu patent V	MeSH
Disulphine blue	MeSH
Patent blue V	MeSH
Blue patent violet	MeSH
Sulfan blue	MeSH
Acid blue 1	MeSH
Patent blue violet	MeSH
Ethanaminium, N-(4-((4-(diethylamino)phenyl)(2,4-disulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-, hydroxide, inner salt, sodium salt	MeSH
Acid blue 3	MeSH
Sodium;4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonic acid	Generator
Sodium;4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulphonate	Generator
Sodium;4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulphonic acid	Generator
Sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,3-disulfonic acid	Generator
Sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,3-disulphonate	Generator
Sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,3-disulphonic acid	Generator

Chemical Formula

C₂₇H₃₁N₂NaO₆S₂

Average Molecular Mass

566.660 g/mol

Monoisotopic Mass

566.152 g/mol

CAS Registry Number

72214-18-7

IUPAC Name

sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,3-disulfonate

Traditional Name

sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,3-disulfonate

SMILES

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

InChI Identifier

InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1

InChI Key

SJEYSFABYSGQBG-UHFFFAOYSA-M

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
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Azomethine
Secondary ketimine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Tertiary amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic alkali metal salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Organosulfur compound
Organic zwitterion
Organic salt
Organic sodium salt
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic molecular entity (CHEBI:34906 )

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	0.00031 g/L	ALOGPS
logP	1.18	ALOGPS
logP	2.05	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	5.33	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	120.65 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	169.57 m³·mol⁻¹	ChemAxon
Polarizability	58.09 Å³	ChemAxon
Number of Rings	3	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	splash10-014r-0202690000-1c9adbe7ee819422705f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-0101910000-f12a32c005edc31ff217	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000j-0025900000-ccafa430a7aad1a965f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000090000-812ca1677531c6200879	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000290000-31eb1dd11714c6e845c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-8000920000-4b59d42c01f9239c2651	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

8507

Kegg Compound ID

C13725

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-Anthracenesulfonic acid, 1-amino-4-[[3-[[4-chloro-6-[(sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, sodium salt (1:3) (CHEM014799)

Structure for CHEM014799: 2-Anthracenesulfonic acid, 1-amino-4-[[3-[[4-chloro-6-[(sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, sodium salt (1:3)