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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:58:48 UTC
Update Date2022-03-07 02:55:28 UTC
HMDB IDHMDB0037722
Secondary Accession Numbers
  • HMDB37722
Metabolite Identification
Common NameC.I. Pigment Yellow 100
DescriptionC.I. Pigment Yellow 100 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. Based on a literature review very few articles have been published on C.I. Pigment Yellow 100.
Structure
Data?1563863078
Synonyms
ValueSource
5-Hydroxy-1-(4-sulfophenyl)-4-[(e)-2-(4-sulfophenyl)diazen-1-yl]-1H-pyrazole-3-carboxylateHMDB
5-Hydroxy-1-(4-sulphophenyl)-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]-1H-pyrazole-3-carboxylateHMDB
5-Hydroxy-1-(4-sulphophenyl)-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]-1H-pyrazole-3-carboxylic acidHMDB
Chemical FormulaC16H12N4O9S2
Average Molecular Weight468.418
Monoisotopic Molecular Weight468.004569382
IUPAC Name5-hydroxy-1-(4-sulfophenyl)-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1H-pyrazole-3-carboxylic acid
Traditional Name5-hydroxy-1-(4-sulfophenyl)-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]pyrazole-3-carboxylic acid
CAS Registry Number12225-21-7
SMILES
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
InChI Identifier
InChI=1S/C16H12N4O9S2/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)/b18-17+
InChI KeyKPIQXPLWZCDIHI-ISLYRVAYSA-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
  • 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
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.98 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+194.4730932474
DeepCCS[M-H]-192.07430932474
DeepCCS[M-2H]-224.95730932474
DeepCCS[M+Na]+200.38230932474
AllCCS[M+H]+197.532859911
AllCCS[M+H-H2O]+195.432859911
AllCCS[M+NH4]+199.432859911
AllCCS[M+Na]+200.032859911
AllCCS[M-H]-187.932859911
AllCCS[M+Na-2H]-187.632859911
AllCCS[M+HCOO]-187.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
C.I. Pigment Yellow 100OC(=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)=O6513.3Standard polar33892256
C.I. Pigment Yellow 100OC(=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)=O3544.4Standard non polar33892256
C.I. Pigment Yellow 100OC(=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)=O4392.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
C.I. Pigment Yellow 100,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C14516.6Semi standard non polar33892256
C.I. Pigment Yellow 100,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C14516.6Semi standard non polar33892256
C.I. Pigment Yellow 100,1TMS,isomer #2C[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O)C=C14516.9Semi standard non polar33892256
C.I. Pigment Yellow 100,1TMS,isomer #2C[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O)C=C14516.9Semi standard non polar33892256
C.I. Pigment Yellow 100,1TMS,isomer #3C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)N(C3=CC=C(S(=O)(=O)O)C=C3)N=C2C(=O)O)C=C14437.2Semi standard non polar33892256
C.I. Pigment Yellow 100,1TMS,isomer #3C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)N(C3=CC=C(S(=O)(=O)O)C=C3)N=C2C(=O)O)C=C14437.2Semi standard non polar33892256
C.I. Pigment Yellow 100,1TMS,isomer #4C[Si](C)(C)OS(=O)(=O)C1=CC=C(N2N=C(C(=O)O)C(/N=N/C3=CC=C(S(=O)(=O)O)C=C3)=C2O)C=C14439.8Semi standard non polar33892256
C.I. Pigment Yellow 100,1TMS,isomer #4C[Si](C)(C)OS(=O)(=O)C1=CC=C(N2N=C(C(=O)O)C(/N=N/C3=CC=C(S(=O)(=O)O)C=C3)=C2O)C=C14439.8Semi standard non polar33892256
C.I. Pigment Yellow 100,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C14341.9Semi standard non polar33892256
C.I. Pigment Yellow 100,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C14341.9Semi standard non polar33892256
C.I. Pigment Yellow 100,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C14271.7Semi standard non polar33892256
C.I. Pigment Yellow 100,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C14271.7Semi standard non polar33892256
C.I. Pigment Yellow 100,2TMS,isomer #3C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C14267.6Semi standard non polar33892256
C.I. Pigment Yellow 100,2TMS,isomer #3C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C14267.6Semi standard non polar33892256
C.I. Pigment Yellow 100,2TMS,isomer #4C[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O)C=C14264.8Semi standard non polar33892256
C.I. Pigment Yellow 100,2TMS,isomer #4C[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O)C=C14264.8Semi standard non polar33892256
C.I. Pigment Yellow 100,2TMS,isomer #5C[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C14271.7Semi standard non polar33892256
C.I. Pigment Yellow 100,2TMS,isomer #5C[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C14271.7Semi standard non polar33892256
C.I. Pigment Yellow 100,2TMS,isomer #6C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)N(C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C3)N=C2C(=O)O)C=C14167.4Semi standard non polar33892256
C.I. Pigment Yellow 100,2TMS,isomer #6C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)N(C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C3)N=C2C(=O)O)C=C14167.4Semi standard non polar33892256
C.I. Pigment Yellow 100,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C14146.8Semi standard non polar33892256
C.I. Pigment Yellow 100,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C14175.0Standard non polar33892256
C.I. Pigment Yellow 100,3TMS,isomer #2C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C14143.0Semi standard non polar33892256
C.I. Pigment Yellow 100,3TMS,isomer #2C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C14185.8Standard non polar33892256
C.I. Pigment Yellow 100,3TMS,isomer #3C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C14089.2Semi standard non polar33892256
C.I. Pigment Yellow 100,3TMS,isomer #3C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C14192.7Standard non polar33892256
C.I. Pigment Yellow 100,3TMS,isomer #4C[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C14076.8Semi standard non polar33892256
C.I. Pigment Yellow 100,3TMS,isomer #4C[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C14159.3Standard non polar33892256
C.I. Pigment Yellow 100,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C14008.1Semi standard non polar33892256
C.I. Pigment Yellow 100,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C14248.5Standard non polar33892256
C.I. Pigment Yellow 100,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C14776.9Semi standard non polar33892256
C.I. Pigment Yellow 100,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C14776.9Semi standard non polar33892256
C.I. Pigment Yellow 100,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O)C=C14732.1Semi standard non polar33892256
C.I. Pigment Yellow 100,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O)C=C14732.1Semi standard non polar33892256
C.I. Pigment Yellow 100,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)N(C3=CC=C(S(=O)(=O)O)C=C3)N=C2C(=O)O)C=C14691.1Semi standard non polar33892256
C.I. Pigment Yellow 100,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)N(C3=CC=C(S(=O)(=O)O)C=C3)N=C2C(=O)O)C=C14691.1Semi standard non polar33892256
C.I. Pigment Yellow 100,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(N2N=C(C(=O)O)C(/N=N/C3=CC=C(S(=O)(=O)O)C=C3)=C2O)C=C14690.6Semi standard non polar33892256
C.I. Pigment Yellow 100,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(N2N=C(C(=O)O)C(/N=N/C3=CC=C(S(=O)(=O)O)C=C3)=C2O)C=C14690.6Semi standard non polar33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C14802.9Semi standard non polar33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C14802.9Semi standard non polar33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C14756.1Semi standard non polar33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C14756.1Semi standard non polar33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C14747.9Semi standard non polar33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C14747.9Semi standard non polar33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O)C=C14721.5Semi standard non polar33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O)C=C14721.5Semi standard non polar33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C14723.9Semi standard non polar33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C14723.9Semi standard non polar33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)N(C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)N=C2C(=O)O)C=C14671.0Semi standard non polar33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)N(C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)N=C2C(=O)O)C=C14671.0Semi standard non polar33892256
C.I. Pigment Yellow 100,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C14764.9Semi standard non polar33892256
C.I. Pigment Yellow 100,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C14909.5Standard non polar33892256
C.I. Pigment Yellow 100,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C14757.2Semi standard non polar33892256
C.I. Pigment Yellow 100,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C14919.5Standard non polar33892256
C.I. Pigment Yellow 100,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C14755.2Semi standard non polar33892256
C.I. Pigment Yellow 100,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C14954.5Standard non polar33892256
C.I. Pigment Yellow 100,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C14717.7Semi standard non polar33892256
C.I. Pigment Yellow 100,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C14930.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - C.I. Pigment Yellow 100 GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0986300000-59223c2e9c3f7de420d62017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - C.I. Pigment Yellow 100 GC-MS ( TMS) - 70eV, Positivesplash10-00di-3740690000-7b1231ff29f005abcc1c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - C.I. Pigment Yellow 100 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - C.I. Pigment Yellow 100 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 10V, Positive-QTOFsplash10-0gbi-0600900000-14bd8add6e044ec1d8c32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 20V, Positive-QTOFsplash10-05g1-0539300000-93d89df7eeb7716297e72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 40V, Positive-QTOFsplash10-0abc-9711000000-0c7638603c449bddab652017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 10V, Negative-QTOFsplash10-00di-0510900000-4e9a6be25d67433d6f892017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 20V, Negative-QTOFsplash10-00yi-3384900000-5ff39d1a01c5e5f403052017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 40V, Negative-QTOFsplash10-0002-9230000000-ad990e51186eeb05274a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 10V, Negative-QTOFsplash10-00di-0000900000-f58036728e79156be1392021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 20V, Negative-QTOFsplash10-00di-0204900000-e781d489e0dcb8e598632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 40V, Negative-QTOFsplash10-05gl-2942100000-984c625fca37721593052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 10V, Positive-QTOFsplash10-0uxr-0000900000-2567ab7af274eae6707f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 20V, Positive-QTOFsplash10-0ufr-0000900000-afbddd271177367eb09c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 40V, Positive-QTOFsplash10-0a4i-5973000000-8a7ecff0a1fbc4ce975f2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016852
KNApSAcK IDNot Available
Chemspider ID11325508
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1131721
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .