Showing Compound Card for 2,6-Diethylbiphenyl (CDB005721)

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Record Information
Version1.0
Created at2020-04-27 16:49:05 UTC
Updated at2021-01-04 18:49:11 UTC
CannabisDB IDCDB005721
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2,6-Diethylbiphenyl
Description2,6-Diethylbiphenyl or 2,6-Diethyl-1,1'-biphenyl is a diethylated derivative of biphenyl in which two ethyl substituents positioning at C-2 and C-6 of the benzene ring. 2,6-Diethylbiphenyl 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. 2,6-Diethylbiphenyl is one of several structural isomers of diethylbiphenyl wherein two ethyl groups are substituted at different positions of benzene rings. 2,6-Diethylbiphenyl is a neutral, hydrophobic molecule that is insoluble in water. Biphenyls and biphenyl derivatives occur naturally in coal tar, crude oil, and natural gas and can be isolated from these sources via distillation. Exposure to Biphenyls and biphenyl derivatives can cause necrosis in the liver and kidney, with regions of cirrhosis in liver; also, degenerative changes in heart muscle, damage to the central and peripheral nervous systems.. Diethyl-1,1'-biphenyls are found in marijuana (cannabis) smoke. 2,6-Diethyl-1,1'-biphenyl is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC16H18
Average Molecular Weight210.32
Monoisotopic Molecular Weight210.1409
IUPAC Name2,6-diethyl-1,1'-biphenyl
Traditional Name2,6-diethyl-1,1'-biphenyl
CAS Registry Number112757-50-3
SMILES
CCC1=CC=CC(CC)=C1C1=CC=CC=C1
InChI Identifier
InChI=1S/C16H18/c1-3-13-11-8-12-14(4-2)16(13)15-9-6-5-7-10-15/h5-12H,3-4H2,1-2H3
InChI KeyRQRZMHYWPGDPOU-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
logP5.93ALOGPS
logP5.54ChemAxon
logS-6.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity70.48 m³·mol⁻¹ChemAxon
Polarizability25.58 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View 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 ID28672990
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13956251
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available