Showing metabocard for 4-Hydroxystyrene (BMDB0004072)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:07:37 UTC
Update Date2020-05-11 22:30:22 UTC
BMDB IDBMDB0004072
Secondary Accession Numbers
  • BMDB04072
Metabolite Identification
Common Name4-Hydroxystyrene
Description4-Hydroxystyrene, also known as 4-vinylphenol, belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. 4-Hydroxystyrene is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Hydroxystyrene exists in all eukaryotes, ranging from yeast to humans.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-VinylphenolChEBI
p-HydroxystyreneChEBI
p-VinylphenolChEBI
Chemical FormulaC8H8O
Average Molecular Weight120.1485
Monoisotopic Molecular Weight120.057514878
IUPAC Name4-ethenylphenol
Traditional Name4-vinylphenol
CAS Registry Number2628-17-3
SMILES
OC1=CC=C(C=C)C=C1
InChI Identifier
InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2
InChI KeyFUGYGGDSWSUORM-UHFFFAOYSA-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
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point73.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.07ALOGPS
logP2.41ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)9.56ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.73 m³·mol⁻¹ChemAxon
Polarizability13.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen Locations
  • Ruminal Fluid
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Ruminal FluidDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0004072
DrugBank IDNot Available
Phenol Explorer Compound ID706
FooDB IDFDB010540
KNApSAcK IDNot Available
Chemspider ID56234
KEGG Compound IDC05627
BioCyc IDCPD-1075
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID7012
PubChem Compound62453
PDB IDNot Available
ChEBI ID1883
References
Synthesis ReferenceShuey, Steven W. Processes for conversion of tyrosine to p-hydroxystyrene and p-acetoxystyrene. PCT Int. Appl. (2007), 28 pp.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available