C.I. Acid Yellow 17 (CHEM027144)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:31:42 UTC
Update Date2016-11-09 01:18:24 UTC
Accession NumberCHEM027144
Identification
Common NameC.I. Acid Yellow 17
ClassSmall Molecule
DescriptionYellow food colouring; no longer permitted in the EU, USA and Australia.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,5-dichloro-4-[4,5-dihydro-3-Methyl-5-oxo-4-[[4-sulfophenyl]azo]-1H-pyrazol-1-yl]benzenesulfonic acid, 9ciHMDB
6359-98-4 (Di-hydrochloride salt)HMDB
6359-98-4 (DISODIUM salt)HMDB
Acid leather yellow 2GLHMDB
Acid yellow 17HMDB
C.I. 18965HMDB
C.I. acid yellow 17, (*disodium salt*)HMDB
C.I. FOOD yellow 5HMDB
e 107HMDB
Yellow 2gHMDB
2,5-Dichloro-4-{5-hydroxy-3-methyl-4-[(e)-2-(4-sulfophenyl)diazen-1-yl]-1H-pyrazol-1-yl}benzene-1-sulfonateGenerator
2,5-Dichloro-4-{5-hydroxy-3-methyl-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]-1H-pyrazol-1-yl}benzene-1-sulphonateGenerator
2,5-Dichloro-4-{5-hydroxy-3-methyl-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]-1H-pyrazol-1-yl}benzene-1-sulphonic acidGenerator
Chemical FormulaC16H12Cl2N4O7S2
Average Molecular Mass507.325 g/mol
Monoisotopic Mass505.952 g/mol
CAS Registry Number25739-65-5
IUPAC Name2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1H-pyrazol-1-yl}benzene-1-sulfonic acid
Traditional Name2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]pyrazol-1-yl}benzenesulfonic acid
SMILESCC1=NN(C(O)=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)C1=CC(Cl)=C(C=C1Cl)S(O)(=O)=O
InChI IdentifierInChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29/h2-7,23H,1H3,(H,24,25,26)(H,27,28,29)/b20-19+
InChI KeySWTAMHBAAIVEKW-FMQUCBEESA-N
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
  • 1,4-dichlorobenzene
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Azo compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Propargyl-type 1,3-dipolar organic compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.093 g/LALOGPS
logP0.42ALOGPS
logP-0.99ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)-3.9ChemAxon
pKa (Strongest Basic)1.48ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area171.51 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity115.42 m³·mol⁻¹ChemAxon
Polarizability46.01 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-4922800000-005cfbc30842d09cefc6Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-3912720000-1065312edcf14df8ac05Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000290000-33ddec4acaa413cd09deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0010490000-3715fff6c67162a8fe46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-3319400000-9b59ce698d103c842876Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000090000-847997e047ed88a4ada7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0010390000-527c5f93802655266dc8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1390000000-e11d7122cbded48c7ca1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000090000-21cd9f98744c9d4260a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0100290000-4396144e87dda55bc566Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0089-8942000000-f253c29cf3ac0a0396bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000190000-fd143b28fbc41ccbc05cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0001490000-45bf6ab3c34c23534e42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfv-0159500000-9d3b03b68ed0aa93cacfSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032824
FooDB IDFDB010800
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21493743
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.