ChemFOnt: Showing chemical card for C.I. Acid Blue 3 (CFc000018538)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:09:03 UTC

Chemfont ID

CFc000018538

Molecule Identification

Common Name

C.I. Acid Blue 3

Definition

Colourant for beverages.

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 Weight

584.761

Monoisotopic Molecular Weight

584.132769301

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

CAS Registry Number

3536-49-0

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

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037612)
Cytoplasm (HMDB: HMDB0037612)

Source

Exogenous

Exogenous (HMDB: HMDB0037612)

Food

Food (HMDB: HMDB0037612)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037612)

Physical Properties

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	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0037612

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016725

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752215

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for C.I. Acid Blue 3 (CFc000018538)

MOL for CFc000018538 (C.I. Acid Blue 3)

3D MOL for CFc000018538 (C.I. Acid Blue 3)

3D SDF for CFc000018538 (C.I. Acid Blue 3)

3D-SDF for CFc000018538 (C.I. Acid Blue 3)

PDB for CFc000018538 (C.I. Acid Blue 3)

3D PDB for CFc000018538 (C.I. Acid Blue 3)

SMILES for CFc000018538 (C.I. Acid Blue 3)

INCHI for CFc000018538 (C.I. Acid Blue 3)

Structure for CFc000018538 (C.I. Acid Blue 3)

3D Structure for CFc000018538 (C.I. Acid Blue 3)