Record Information
Version1.0
Creation date2010-04-08 22:12:41 UTC
Update date2015-07-20 23:33:24 UTC
Primary IDFDB016852
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameC.I. Pigment Yellow 100
DescriptionFDA permitted colourant for food and food contact paper or board
CAS Number12225-21-7
Structure
Thumb
Synonyms
SynonymSource
C.I. Pigment Yellow 100, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP-0.39ALOGPS
logP-1.8ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)-3.9ChemAxon
pKa (Strongest Basic)-0.91ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area208.81 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity108.1 m³·mol⁻¹ChemAxon
Polarizability42.93 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC16H12AlN4O9S2
IUPAC name5-hydroxy-1-(4-sulfophenyl)-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1H-pyrazole-3-carboxylic acid
InChI IdentifierInChI=1S/C16H12N4O9S2.Al/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/b18-17+;
InChI KeyWNRFZAWQDVGTLD-ZAGWXBKKSA-N
Isomeric SMILES[Al+3].OC(=O)C1=NN(C(O)=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)C1=CC=C(C=C1)S(O)(=O)=O
Average Molecular Weight495.399
Monoisotopic Molecular Weight494.986107823
Classification
DescriptionThis compound belongs to the class of organic compounds known as phenylpyrazoles. These 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
  • Sulfonyl
  • Organosulfonic acid
  • Azo compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organosulfur compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0986300000-59223c2e9c3f7de420d6View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ( TMS) - 70eV, Positivesplash10-00di-3740690000-7b1231ff29f005abcc1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gbi-0600900000-14bd8add6e044ec1d8c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05g1-0539300000-93d89df7eeb7716297e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9711000000-0c7638603c449bddab65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0510900000-4e9a6be25d67433d6f89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00yi-3384900000-5ff39d1a01c5e5f40305View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9230000000-ad990e51186eeb05274aView in MoNA
ChemSpider ID30777201
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID22833487
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37722
CRC / DFC (Dictionary of Food Compounds) IDBNB33-M:KTO50-N
EAFUS ID1360
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
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