Showing Compound Card for 2-propylbiphenyl (CDB005864)

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Record Information
Version1.0
Created at2020-04-27 17:04:11 UTC
Updated at2021-01-06 19:06:58 UTC
CannabisDB IDCDB005864
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-propylbiphenyl
Description1,1'-Biphenyl, 2-propyl- belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing two benzene rings linked together by a C-C bond. 1,1'-Biphenyl, 2-propyl- is an alkylated derivative of biphenyl. Biphenyl has a distinctively pleasant smell. Biphenyl occurs naturally in coal tar, crude oil, and natural gas and can be isolated from these sources via distillation. 1,1'-Biphenyl, 2-propyl- is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC15H16
Average Molecular Weight196.29
Monoisotopic Molecular Weight196.1252
IUPAC Name2-propyl-1,1'-biphenyl
Traditional Name2-propyl-1,1'-biphenyl
CAS Registry Number20282-28-4
SMILES
CCCC1=CC=CC=C1C1=CC=CC=C1
InChI Identifier
InChI=1S/C15H16/c1-2-8-13-11-6-7-12-15(13)14-9-4-3-5-10-14/h3-7,9-12H,2,8H2,1H3
InChI KeyZZRGDSMZKOGYPC-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP5.53ALOGPS
logP5.02ChemAxon
logS-5.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity65.44 m³·mol⁻¹ChemAxon
Polarizability23.64 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 ID124070
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound140669
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available