Showing Compound Card for 2-Ethylstyrene (CDB006074)

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Record Information
Version1.0
Created at2020-04-27 17:26:46 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006074
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Ethylstyrene
Description2-Ethylstyrene, also known as O-ethylstyrene, belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. 2-Ethylstyrene is possibly neutral. 2-Ethylstyrene is an ethylated derivative of styrene which is substituted by one ethyl group at ortho position. 2-Ethylstyrene is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC10H12
Average Molecular Weight132.21
Monoisotopic Molecular Weight132.0939
IUPAC Name1-ethenyl-2-ethylbenzene
Traditional Name2-ethylstyrene
CAS Registry Number29590-68-9
SMILES
CCC1=CC=CC=C1C=C
InChI Identifier
InChI=1S/C10H12/c1-3-9-7-5-6-8-10(9)4-2/h3,5-8H,1,4H2,2H3
InChI KeyVTPNYMSKBPZSTF-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
  • Aromatic hydrocarbon
  • Cyclic olefin
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • 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
logP4.09ALOGPS
logP3.67ChemAxon
logS-3.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.39 m³·mol⁻¹ChemAxon
Polarizability16.09 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
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 ID22640
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24218
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available