Showing Compound Card for Ethylmethylbiphenyl (CDB005865)

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Record Information
Version1.0
Created at2020-04-27 17:04:17 UTC
Updated at2021-01-06 19:06:58 UTC
CannabisDB IDCDB005865
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameEthylmethylbiphenyl
DescriptionEthylmethylbiphenyl belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Ethylmethylbiphenyl 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 FormulaC15H16
Average Molecular Weight196.29
Monoisotopic Molecular Weight196.1252
IUPAC Name3-ethyl-2-methyl-1,1'-biphenyl
Traditional Name3-ethyl-2-methyl-1,1'-biphenyl
CAS Registry NumberNot Available
SMILES
CCC1=C(C)C(=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C15H16/c1-3-13-10-7-11-15(12(13)2)14-8-5-4-6-9-14/h4-11H,3H2,1-2H3
InChI KeyOBWNDFMWFPAURN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Toluene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • 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
logP5.6ALOGPS
logP5.09ChemAxon
logS-5.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity65.88 m³·mol⁻¹ChemAxon
Polarizability23.89 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
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 ID13911602
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18968413
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available