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Showing Compound Cochineal Red A (FDB001076)

Record Information
Version1.0
Creation date2010-04-08 22:04:49 UTC
Update date2015-07-20 21:37:32 UTC
Primary IDFDB001076
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCochineal Red A
DescriptionSynthetic 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.
CAS Number7244-14-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.031 g/LALOGPS
logP-1ALOGPS
logP-2.6ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)-3.3ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area208.06 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity127.13 m³·mol⁻¹ChemAxon
Polarizability49.78 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H14N2O10S3
IUPAC name7-hydroxy-8-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonic acid
InChI IdentifierInChI=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 KeyJZGWEIPJUAIDHM-QURGRASLSA-N
Isomeric SMILESOC1=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
Average Molecular Weight538.528
Monoisotopic Molecular Weight537.981056748
Classification
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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub Class1,1'-azonaphthalenes
Direct Parent1,1'-azonaphthalenes
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 FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCochineal Red A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0abj-0183930000-10173846688acf0aa460Spectrum
Predicted GC-MSCochineal Red A, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-2054290000-1d1406621f596b21cd3cSpectrum
Predicted GC-MSCochineal Red A, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCochineal Red A, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCochineal Red A, TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCochineal Red A, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCochineal Red A, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCochineal Red A, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCochineal Red A, TBDMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCochineal Red A, "Cochineal Red A,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-0011290000-7442d4fcdafce7ee8dfb2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0022930000-1beb59e9fcdd60edb8d42016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0239200000-f6ec2416d228d5b9dd452016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0022290000-162e0ddba488154d73ac2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-2045960000-fd35af997105419ac2392016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0083-3392000000-0796c42aa02562b0f0a42016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0022090000-bc747b3cbb3d562ca22d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-0093240000-d4c05d1a3be7d808d4c42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-1931110000-1b931b40476b5e84ab942021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000090000-20f074deed63688606cd2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0019-8000090000-2e6b66829f3c97c2f5232021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9712000000-7aabbdbe4b66025e61a12021-09-23View Spectrum
NMRNot Available
ChemSpider ID10807381
ChEMBL IDCHEMBL2007771
KEGG Compound IDNot Available
Pubchem Compound ID5473446
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29855
CRC / DFC (Dictionary of Food Compounds) IDBRY16-W:BRY16-W
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDCochineal_Red_A
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference