Showing Compound Card for 2-Methyl-1,1'-Binaphthalene (CDB005909)

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Record Information
Version1.0
Created at2020-04-27 17:08:41 UTC
Updated at2021-01-06 19:06:59 UTC
CannabisDB IDCDB005909
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Methyl-1,1'-Binaphthalene
Description2-Methyl-1,1'-Binaphthalene belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 2-Methyl-1,1'-Binaphthalene is possibly neutral. 2-Methyl-1,1'-Binaphthalene 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 FormulaC21H16
Average Molecular Weight268.36
Monoisotopic Molecular Weight268.1252
IUPAC Name2-methyl-1,1'-binaphthalene
Traditional Name1-naphthyl-2-naphthylmethane
CAS Registry NumberNot Available
SMILES
CC1=C(C2=CC=CC=C2C=C1)C1=CC=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C21H16/c1-15-13-14-17-8-3-5-11-19(17)21(15)20-12-6-9-16-7-2-4-10-18(16)20/h2-14H,1H3
InChI KeyYJFPWGKKKSWQKZ-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
logP6.64ALOGPS
logP6.11ChemAxon
logS-8.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity89.14 m³·mol⁻¹ChemAxon
Polarizability31.16 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 ID9208043
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11032869
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available