ContaminantDB: C.I. Acid Blue 3

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:24:56 UTC

Update Date

2016-11-09 01:19:12 UTC

Accession Number

CHEM031133

Identification

Common Name

C.I. Acid Blue 3

Class

Small Molecule

Description

Colourant for beverages

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Acid blue 3	HMDB
Acid blue 3 calcium salt	HMDB
Acid blue V calcium salt	HMDB
Acidal carmine V	HMDB
Bleu patente V	HMDB
Blue ZN 3	HMDB
C.I. acid blue 3, calcium salt (2:1)	HMDB
C.I. acid blue 3, calcium salt (2:1) (8ci)	HMDB
C.I. FOOD blue 3	HMDB
C.I. FOOD blue 5	HMDB
Carmine blue V	HMDB
CI 42051	HMDB
Dai-ei acid pure blue VX	HMDB
e131	HMDB
FOOD Blue 3	HMDB
FOOD Blue 5	HMDB
L-Blau 3	HMDB
Merantine blue V	HMDB
Mitsui acid pure blue VX	HMDB
New patent blue a-ce extra	HMDB
New patent blue extra pure a	HMDB
Patent blue	HMDB
Patent blue V	HMDB
Patent blue V and L	HMDB
Patent blue V calcium salt	HMDB
Patent blue V carmine blue V	HMDB
Patent blue V hemicalcium salt	HMDB
Schultz no. 826	HMDB
Solar pure blue VX	HMDB
Xylene blue V	HMDB
Calcium 2-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-5-sulfobenzene-1-sulfonic acid	Generator
Calcium 2-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-5-sulphobenzene-1-sulphonate	Generator
Calcium 2-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-5-sulphobenzene-1-sulphonic acid	Generator

Chemical Formula

C₂₇H₃₂CaN₂O₆S₂

Average Molecular Mass

584.761 g/mol

Monoisotopic Mass

584.133 g/mol

CAS Registry Number

3536-49-0

IUPAC Name

calcium 2-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-5-sulfobenzene-1-sulfonate

Traditional Name

calcium 2-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-5-sulfobenzenesulfonate

SMILES

[Ca++].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.Ca/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;+2

InChI Key

SJQXVCGIOMJGCS-UHFFFAOYSA-N

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
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Azomethine
Secondary ketimine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Tertiary amine
Organic calcium salt
Organic salt
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.00016 g/L	ALOGPS
logP	0.81	ALOGPS
logP	2.05	ChemAxon
logS	-6.6	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	1	ChemAxon
Polar Surface Area	117.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	170.69 m³·mol⁻¹	ChemAxon
Polarizability	58.62 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

Not Available

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

HMDB0037612

FooDB ID

FDB016725

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

131752215

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

C.I. Acid Blue 3 (CHEM031133)

Structure for CHEM031133: C.I. Acid Blue 3