ChemFOnt: Showing chemical card for C.I. Acid Green 3 (CFc000013871)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:02:23 UTC

Chemfont ID

CFc000013871

Molecule Identification

Common Name

C.I. Acid Green 3

Definition

C.I. Acid Green 3 is formerly used for colouring foods. Delisted by FDA in 1970.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
FOOD Green 1	MeSH
Guinea green b	MeSH
Benzenesulfonic acid, 4-methyl-, ethyl ester	HMDB
C.I. FOOD green 1	HMDB
Ethyl 4-methylbenzenesulfonate	HMDB
Ethyl P-methyl benzenesulfonate	HMDB
Ethyl P-methylbenzenesulfonate	HMDB
Ethyl P-toluenesulfonate	HMDB
Ethyl P-tosylate	HMDB
Ethyl P-TS	HMDB
Ethyl PTS	HMDB
Ethyl toluene-4-sulphonate	HMDB
Ethyl tosylate	HMDB
Ethyl-P-toluenesulfonate	HMDB
Ethylester kyseliny P-toluensulfonove	HMDB
FD And C green no. 1	HMDB
N-Ethyl-N-[4-[[4-ethyl[(3-sulfophenyl)methyl]amino]phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene-3-sulfobenzenemethanaminium hydroxide inner salt, 9ci	HMDB
P-Toluenesulfonic acid, ethyl ester	HMDB
3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(phenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonic acid	Generator
3-{[ethyl({4-[(4-{ethyl[(3-sulphophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(phenyl)methyl]phenyl})amino]methyl}benzene-1-sulphonate	Generator
3-{[ethyl({4-[(4-{ethyl[(3-sulphophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(phenyl)methyl]phenyl})amino]methyl}benzene-1-sulphonic acid	Generator
C.I. acid green 3	MeSH

Chemical Formula

C₃₇H₃₆N₂O₆S₂

Average Molecular Weight

668.822

Monoisotopic Molecular Weight

668.201478274

IUPAC Name

3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})azaniumyl]methyl}benzene-1-sulfonate

Traditional Name

3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})ammonio]methyl}benzenesulfonate

CAS Registry Number

6638-02-4

SMILES

CCN(CC1=CC=CC(=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O

InChI Identifier

InChI=1S/C37H36N2O6S2/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45)

InChI Key

SRRJCDUOSQWHGS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylbenzamines

Alternative Parents

Substituents

Phenylbenzamine
Diphenylmethane
Benzenesulfonate
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Benzenesulfonyl group
Benzylamine
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Aralkylamine
Azomethine
Secondary ketimine
Organic sulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Tertiary amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Organic oxygen compound
Amine
Organic oxide
Organic nitrogen compound
Organic zwitterion
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: HMDB0032768)
Cytoplasm (HMDB: HMDB0032768)

Source

Exogenous

Exogenous (HMDB: HMDB0032768)

Food

Food (HMDB: HMDB0032768)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032768)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Dye (HMDB: HMDB0032768)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.8e-05 g/L	ALOGPS
logP	1.91	ALOGPS
logP	4.78	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	3.52	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	11	ChemAxon
Refractivity	210.42 m³·mol⁻¹	ChemAxon
Polarizability	72.31 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0032768

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010736

KNApSAcK ID

Not Available

Chemspider ID

65981

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73226

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 Green 3 (CFc000013871)

MOL for CFc000013871 (C.I. Acid Green 3)

3D MOL for CFc000013871 (C.I. Acid Green 3)

3D SDF for CFc000013871 (C.I. Acid Green 3)

3D-SDF for CFc000013871 (C.I. Acid Green 3)

PDB for CFc000013871 (C.I. Acid Green 3)

3D PDB for CFc000013871 (C.I. Acid Green 3)

SMILES for CFc000013871 (C.I. Acid Green 3)

INCHI for CFc000013871 (C.I. Acid Green 3)

Structure for CFc000013871 (C.I. Acid Green 3)

3D Structure for CFc000013871 (C.I. Acid Green 3)