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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 01:21:10 UTC
Update Date2021-09-24 01:21:10 UTC
HMDB IDHMDB0303365
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Phenyl-2-propenenitrile
Description3-phenyl-2-propenenitrile is a member of the class of compounds known as styrenes. Styrenes are organic compounds containing an ethenylbenzene moiety. 3-phenyl-2-propenenitrile is a cassia, cinnamon, and cumin tasting compound found in fig, which makes 3-phenyl-2-propenenitrile a potential biomarker for the consumption of this food product.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC9H7N
Average Molecular Weight129.1586
Monoisotopic Molecular Weight129.057849229
IUPAC Name(2Z)-3-phenylprop-2-enenitrile
Traditional Name(2Z)-3-phenylprop-2-enenitrile
CAS Registry NumberNot Available
SMILES
N#C\C=C/C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H/b7-4-
InChI KeyZWKNLRXFUTWSOY-DAXSKMNVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • Nitrile
  • Carbonitrile
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.01ALOGPS
logP2.36ChemAxon
logS-2.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.04 m³·mol⁻¹ChemAxon
Polarizability13.96 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
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 IDFDB012054
KNApSAcK IDNot Available
Chemspider ID1361450
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1711919
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available