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Acid yellow 23 (CHEM003814)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (2)XML
Record Information
Version1.0
Creation Date2014-09-11 05:19:33 UTC
Update Date2016-11-09 01:09:13 UTC
Accession NumberCHEM003814
Identification
Common NameAcid yellow 23
ClassSmall Molecule
DescriptionAcid yellow 23 is a colour additive for desserts, candies, preserves, beverages, prepared meats and canned and frozen vegetables. It is a putative food allergen.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Ester
  • Food Additive
  • Food Toxin
  • Household Toxin
  • Metabolite
  • Organic Compound
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1310 YellowHMDB
1409 YellowHMDB
C.I. acid yellow 23HMDB
C.I. FOOD yellow 4HMDB
Dye yellow lakeHMDB
FD And C yellow no. 5HMDB
FOOD Yellow no. 4HMDB
Hexacol tartrazineHMDB
Hidazid tartrazineHMDB
Hydrazine yellowHMDB
Lake yellowHMDB
Tartar yellow FSHMDB
TartraphenineHMDB
TartrazineHMDB
Tartrazine lakeHMDB
Tartrazine yellow 5HMDB
Tartrazol yellowHMDB
Yellow lake 69HMDB
Yellow no. 5HMDB
Trisodium 5-oxido-4-[(e)-2-(4-sulfonatophenyl)diazen-1-yl]-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylic acidGenerator
Trisodium 5-oxido-4-[(e)-2-(4-sulphonatophenyl)diazen-1-yl]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylateGenerator
Trisodium 5-oxido-4-[(e)-2-(4-sulphonatophenyl)diazen-1-yl]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acidGenerator
Chemical FormulaC16H9N4Na3O9S2
Average Molecular Mass534.363 g/mol
Monoisotopic Mass533.950 g/mol
CAS Registry Number1934-21-0
IUPAC Nametrisodium 5-hydroxy-1-(4-sulfonatophenyl)-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]-1H-pyrazole-3-carboxylate
Traditional Nametrisodium 5-hydroxy-1-(4-sulfonatophenyl)-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]pyrazole-3-carboxylate
SMILES[Na+].[Na+].[Na+].OC1=C(\N=N\C2=CC=C(C=C2)S([O-])(=O)=O)C(=NN1C1=CC=C(C=C1)S([O-])(=O)=O)C([O-])=O
InChI IdentifierInChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,21H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3/b18-17+;;;
InChI KeyYXHBBEQKMVAJOH-GLCFPVLVSA-K
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Pyrazole-5-carboxylic acid or derivatives
  • Pyrazole-3-carboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Azo compound
  • Carboxylic acid salt
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic alkali metal salt
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic sodium salt
  • Organic salt
  • Organic oxide
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.41 g/LALOGPS
logP2.3ALOGPS
logP-1.8ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)-3.9ChemAxon
pKa (Strongest Basic)-0.98ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area217.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity116.7 m³·mol⁻¹ChemAxon
Polarizability41.84 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-001i-0000090000-b1b3471bdeb0772af5bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000090000-89d83cc27e5c8837b22eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000090000-89d83cc27e5c8837b22eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000090000-89d83cc27e5c8837b22eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000090000-59f23eba5920f0c55c65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000090000-59f23eba5920f0c55c65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0000090000-59f23eba5920f0c55c65View in MoNA
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0039116
FooDB IDFDB018625
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available