Showing Compound Card for o,p-Divinyl phenol (CDB005792)

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Record Information
Version1.0
Created at2020-04-27 16:57:02 UTC
Updated at2021-01-04 18:49:21 UTC
CannabisDB IDCDB005792
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Nameo,p-Divinyl phenol
Descriptiono,p-Divinyl phenol, also known as 2,4-Divinyl phenol or 2,4-Divnylphenol, is a divinyl derivative of phenol in which two vinyl groups positioned on C-2 and C-4 positions of the phenol ring. o,p-Divinyl phenol belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. o,p-Divinyl phenol is one of several structural isomers of divinylphenol wherein two vinyl groups are substituted at different positions of the phenol ring. o,p-Divinyl phenol is a constituent of cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC10H10O
Average Molecular Weight146.19
Monoisotopic Molecular Weight146.0732
IUPAC Name2,4-diethenylphenol
Traditional Name2,4-diethenylphenol
CAS Registry Number61788-44-1
SMILES
OC1=C(C=C)C=C(C=C)C=C1
InChI Identifier
InChI=1S/C10H10O/c1-3-8-5-6-10(11)9(4-2)7-8/h3-7,11H,1-2H2
InChI KeyGZGSEMRMKBBQGA-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 DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.63ALOGPS
logP3.14ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9.45ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.41 m³·mol⁻¹ChemAxon
Polarizability16.4 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSo,p-Divinyl phenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-ac8cf7329f7536baba0f2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1900000000-b9848a10060a964d5bff2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufs-9200000000-d93b3e07b1dd9fb85d0d2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-04ac5ac2016c7222d3b42019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-ffe2e3cf1dd521f686f22019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-4900000000-f05e6e1895cd6d72e3452019-02-23View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18541843
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available