ContaminantDB: Erioglaucine A

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:53:49 UTC

Update Date

2016-11-09 01:19:04 UTC

Accession Number

CHEM030445

Identification

Common Name

Erioglaucine A

Class

Small Molecule

Description

FDA permitted food colour for food and food contact paper or board (also as lakes).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Alphazurine	HMDB
Brilliant blue 9	HMDB
C.I. 42090	HMDB
C.I. acid blue 9	HMDB
C.I. FOOD blue 2	HMDB
Disulphine lake blue eg	HMDB
e133	HMDB
Eriosky blue	HMDB
FD And C blue no. 1	HMDB
FOOD Blue 1	HMDB
N-Ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfobenzenemethanaminium(1+)	HMDB
N-Ethyl-4-[(4-{ethyl[(3-sulphophenyl)methyl]amino}phenyl)(2-sulphophenyl)methylidene]-N-[(3-sulphophenyl)methyl]cyclohexa-2,5-dien-1-iminium	Generator
Blue no. 1	MeSH
Brilliant blue al (3:1) salt	MeSH
Brilliant blue FCF	MeSH
Brilliant blue, disodium salt	MeSH
FOOD Blue 2	MeSH
Blue 4	MeSH
Brilliant blue	MeSH
Brilliant blue potassium, sodium salt	MeSH
Brilliant blue, aluminium salt	MeSH
F D And C blue #1	MeSH
Caries check blue	MeSH
Erioglaucine	MeSH
D And C blue no.4	MeSH
DC Blue no. 4	MeSH
FD And C blue no.1	MeSH
Acid blue 9	MeSH
Brilliant blue FCF, diammonium salt	MeSH
Brilliant blue diammonium salt	MeSH
Brilliant blue dipotassium salt	MeSH

Chemical Formula

C₃₇H₃₇N₂O₉S₃

Average Molecular Mass

749.893 g/mol

Monoisotopic Mass

749.166 g/mol

CAS Registry Number

Not Available

IUPAC Name

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

Traditional Name

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

SMILES

CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=CC=C1S(O)(=O)=O

InChI Identifier

InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1

InChI Key

CTRXDTYTAAKVSM-UHFFFAOYSA-O

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
Tertiary aliphatic/aromatic amine
Benzylamine
Dialkylarylamine
Aniline or substituted anilines
Aralkylamine
Organic sulfonic acid or derivatives
Organosulfonic acid
Azomethine
Sulfonyl
Organosulfonic acid or derivatives
Secondary ketimine
Tertiary amine
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
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	0.00037 g/L	ALOGPS
logP	-0.1	ALOGPS
logP	2.65	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	169.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	222.17 m³·mol⁻¹	ChemAxon
Polarizability	77.26 Å³	ChemAxon
Number of Rings	5	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01e9-1200049800-970da46445403245c932	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000900-dc38047e5e35cc12124c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ufr-0000001900-d7bfe9cc9fa8af850a9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056c-0010009100-165b8e68a6a272cdeefd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000000900-1c71721c640f375427fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0000000900-2d163ad5e595ae63db02	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003r-9000011300-d021eb5957c78326e38e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01bm-0000075900-ddeff1a203269ed37861	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014u-2000069200-d4744183f11b108dd0f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001c-0400179100-995b0c178c6211d92430	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	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

HMDB0036785

FooDB ID

FDB015727

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

16603

ChEBI ID

Not Available

PubChem Compound ID

17560

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Erioglaucine A (CHEM030445)

Structure for CHEM030445: Erioglaucine A