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Showing Compound Azorubine (FDB015741)

Record Information
Version1.0
Creation date2010-04-08 22:12:01 UTC
Update date2015-07-20 23:21:38 UTC
Primary IDFDB015741
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAzorubine
DescriptionFood dye Azorubine is commonly used in the UK and in several other countries in a popular soda brand, but it is a prohibited food additive in Canada, Japan, Norway, Sweden and the United States.; Azorubine, carmoisine, Food Red 3, Azorubin S, Brillantcarmoisin O, Acid Red 14, or C.I. 14720 is a synthetic red food dye from the azo dye group. It usually comes as a disodium salt. It is a red to maroon powder. It is used for the purposes where the food is heat-treated after fermentation. It has E number E122. Some of the foods it can be present in are blancmange, marzipan, Swiss roll, jams, preserves, yoghurts, jellies, breadcrumbs, and cheesecake mixes. It is also present in Oraldene Mouthwash.; It is one of the colourants that the Hyperactive Children's Support Group recommends be eliminated from the diet of children.
CAS Number3567-69-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.013 g/LALOGPS
logP-0.06ALOGPS
logP0.49ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)-3.2ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area153.69 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity116.5 m³·mol⁻¹ChemAxon
Polarizability42.52 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H14N2O7S2
IUPAC name4-hydroxy-3-[(Z)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonic acid
InChI IdentifierInChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29)/b22-21-
InChI KeyTVWOWDDBXAFQDG-DQRAZIAOSA-N
Isomeric SMILESOC1=C(C=C(C2=CC=CC=C12)S(O)(=O)=O)\N=N/C1=CC=C(C2=CC=CC=C12)S(O)(=O)=O
Average Molecular Weight458.464
Monoisotopic Molecular Weight458.024242192
Classification
Description Belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalene sulfonic acids and derivatives
Direct Parent1-naphthalene sulfonates
Alternative Parents
Substituents
  • 1-naphthalene sulfonate
  • 1-naphthalene sulfonic acid or derivatives
  • 1-naphthol
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • 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

Biological role:

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSAzorubine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00fr-0193300000-e70ea6560beecd501ec8Spectrum
Predicted GC-MSAzorubine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-3092410000-78801168d8e43a586b06Spectrum
Predicted GC-MSAzorubine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0042900000-1ca6efe37beefa4ac9a52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-0397300000-2be370a6ebe3f9576cc32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aba-0691000000-767d8a2cac2ccd0892192017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ab9-1091700000-d59ac9f6004d97f50e4c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-057s-5397500000-6b01550285f08626f0092017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9170000000-63a0e6db01fb16d89f9a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000900000-4d7de59dd5ee1e61fdc32021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c29-0069700000-c0f37d56de9fc7e504df2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-1693000000-b16966de4ac567a195da2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-6766223d427c9ccfa9f12021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-a6fb8cd4d3dc149be3092021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9440000000-7cd93a7e851c505cfff82021-09-25View Spectrum
NMRNot Available
ChemSpider ID30777170
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID44135716
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36795
CRC / DFC (Dictionary of Food Compounds) IDKGW98-I:KGW98-I
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 IDAzorubine
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
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference