ContaminantDB: C.I. Food Black 2

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:51:11 UTC

Update Date

2016-11-09 01:18:29 UTC

Accession Number

CHEM027611

Identification

Common Name

C.I. Food Black 2

Class

Small Molecule

Description

Black food dye; no longer permitted in the EU and not FDA approved.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-amino-4-Hydroxy-3-[(7-sulfO-4-[(4-sulfophenyl)azo]-1-naphthalenyl)azo]-2,7-naphthalenedisulfonic acid, 9ci	HMDB
Black 7984	HMDB
C.I. 27755	HMDB
C.I. 27775	HMDB
e 152	HMDB
FOOD Black 2	HMDB
6-Amino-4-hydroxy-3-[(e)-2-{7-sulfO-4-[(e)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-2,7-disulfonate	Generator
6-Amino-4-hydroxy-3-[(e)-2-{7-sulphO-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-2,7-disulphonate	Generator
6-Amino-4-hydroxy-3-[(e)-2-{7-sulphO-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-2,7-disulphonic acid	Generator

Chemical Formula

C₂₆H₁₉N₅O₁₃S₄

Average Molecular Mass

737.715 g/mol

Monoisotopic Mass

736.986 g/mol

CAS Registry Number

25738-38-9

IUPAC Name

6-amino-4-hydroxy-3-[(E)-2-{7-sulfo-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-2,7-disulfonic acid

Traditional Name

6-amino-4-hydroxy-3-[(E)-2-{7-sulfo-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-2,7-disulfonic acid

SMILES

NC1=C(C=C2C=C(C(\N=N\C3=CC=C(\N=N\C4=CC=C(C=C4)S(O)(=O)=O)C4=C3C=C(C=C4)S(O)(=O)=O)=C(O)C2=C1)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C26H19N5O13S4/c27-20-12-18-13(9-23(20)47(39,40)41)10-24(48(42,43)44)25(26(18)32)31-30-22-8-7-21(17-6-5-16(11-19(17)22)46(36,37)38)29-28-14-1-3-15(4-2-14)45(33,34)35/h1-12,32H,27H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b29-28+,31-30+

InChI Key

DUUHLAZWLLCPSP-DUJDKOHPSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

2-naphthalene sulfonates

Alternative Parents

Substituents

2-naphthalene sulfonate
2-naphthalene sulfonic acid or derivatives
1-naphthol
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.018 g/L	ALOGPS
logP	-0.75	ALOGPS
logP	-2.2	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-4.8	ChemAxon
pKa (Strongest Basic)	1.66	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	313.17 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	176.77 m³·mol⁻¹	ChemAxon
Polarizability	69.79 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	splash10-0ab9-0420219200-7b6e32d0d6be477897d3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0670-0000014900-70b96f67b4bf7063cad2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-0000049100-2451cbe98521397e3230	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0010291000-e8c5029b97847e38901d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0100104900-d0b7379f16a983bf4c5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05n0-1211539200-166cf6cd22dba4fbcebe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053i-4903311000-11de868790940e3eb292	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000900-45d188b3e17a7d56f97c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0500202900-2b73f59f3828f1a7af25	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-3300091000-a01df2f82b224f649726	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000900-2f7461c2f7287ffd1525	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0012749500-160c21a2ed73d1f40cf2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fi9-0163092000-5e38fe4d3d7d2204ede8	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

HMDB0033393

FooDB ID

FDB011426

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

14306907

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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.

C.I. Food Black 2 (CHEM027611)

Structure for CHEM027611: C.I. Food Black 2