ContaminantDB: Cochineal Red A

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:05:37 UTC

Update Date

2016-11-09 01:17:43 UTC

Accession Number

CHEM023488

Identification

Common Name

Cochineal Red A

Class

Small Molecule

Description

Cochineal Red A is a synthetic food colouring. Because it is an azo dye, it may elicit intolerance in people allergic to salicylates (aspirin). Additionally, it is a histamine liberator, and may intensify symptoms of asthma. Ponceau 4R (also known as Food Red 7[citation needed], C.I. 16255[citation needed], Cochineal Red A[citation needed], New Coccine, Acid Red 18, SX purple[citation needed]) is a synthetic colourant that may be added to foods to induce a colour change. It is denoted by E Number E124, and has the capacity for inducing an allergic reaction. Its chemical name is trisodium salt of 1-(4-sulpho-1-napthylazo)- 2-napthol- 6,8-disulphonic acid. Ponceau 4R is a red azo dye usually synthesized from coal tar which can be used in a variety of food products

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-Hydroxy-8-[(4-sulfO-1-naphthalenyl)azo]-1,3-naphthalenedisulfonic acid, 9ci	HMDB
Acid scarlet 3R	HMDB
Brilliant ponceau 3R	HMDB
Brilliant scarlet 3R	HMDB
C.I. 16255	HMDB
C.I. acid red 18	HMDB
C.I. FOOD red 7	HMDB
Coccine	HMDB
e124	HMDB
FOOD Red no. 102	HMDB
Kayaku acid brilliant scarlet 3R	HMDB
Naphthalene scarlet 4R	HMDB
Neucoccin	HMDB
New coccine	HMDB
Ponceau 4R	HMDB
Strawberry red	HMDB
7-Hydroxy-8-[(e)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonate	Generator
7-Hydroxy-8-[(e)-2-(4-sulphonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulphonate	Generator
7-Hydroxy-8-[(e)-2-(4-sulphonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulphonic acid	Generator

Chemical Formula

C₂₀H₁₄N₂O₁₀S₃

Average Molecular Mass

538.528 g/mol

Monoisotopic Mass

537.981 g/mol

CAS Registry Number

7244-14-6

IUPAC Name

7-hydroxy-8-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonic acid

Traditional Name

7-hydroxy-8-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonic acid

SMILES

OC1=C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)C2=C(C=C(C=C2C=C1)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C20H14N2O10S3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b22-21+

InChI Key

JZGWEIPJUAIDHM-QURGRASLSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,1'-azonaphthalenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to the 1-position of a naphthalene ring system. Naphthalene is a compound made up of two fused benzene rings.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

1,1'-azonaphthalene
2-naphthalene sulfonate
1-naphthalene sulfonate
Naphthalene sulfonic acid or derivatives
2-naphthalene sulfonic acid or derivatives
1-naphthalene sulfonic acid or derivatives
Naphthalene sulfonate
2-naphthol
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
1-hydroxy-2-unsubstituted benzenoid
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
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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	0.031 g/L	ALOGPS
logP	-1	ALOGPS
logP	-2.6	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-3.3	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	208.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127.13 m³·mol⁻¹	ChemAxon
Polarizability	49.78 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abj-0183930000-10173846688acf0aa460	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-2054290000-1d1406621f596b21cd3c	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 (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 ("Cochineal Red A,1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-0011290000-7442d4fcdafce7ee8dfb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0022930000-1beb59e9fcdd60edb8d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0239200000-f6ec2416d228d5b9dd45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0022290000-162e0ddba488154d73ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-2045960000-fd35af997105419ac239	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0083-3392000000-0796c42aa02562b0f0a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0022090000-bc747b3cbb3d562ca22d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-0093240000-d4c05d1a3be7d808d4c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-1931110000-1b931b40476b5e84ab94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000090000-20f074deed63688606cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0019-8000090000-2e6b66829f3c97c2f523	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9712000000-7aabbdbe4b66025e61a1	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
1D NMR	13C 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

HMDB0029855

FooDB ID

FDB001076

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

Ponceau 4R

Chemspider ID

10807381

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.

Cochineal Red A (CHEM023488)

Structure for CHEM023488: Cochineal Red A