Showing Compound Card for Methylacenaphthalene (CDB005859)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Not Available
Record Information
Version1.0
Created at2020-04-27 17:03:41 UTC
Updated at2021-01-06 19:06:58 UTC
CannabisDB IDCDB005859
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameMethylacenaphthalene
Description1-Methylacenaphthylene belongs to the class of organic compounds known as acenaphthylenes. Acenaphthylene is a carbotricyclic compound, consisting of a naphthalene with positions C1 and C8 connected by an ethylene bridge. 1-Methylacenaphthylene 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 FormulaC13H10
Average Molecular Weight166.22
Monoisotopic Molecular Weight166.0783
IUPAC Name1-methylacenaphthylene
Traditional Name1-methylacenaphthylene
CAS Registry Number58548-38-2
SMILES
CC1=CC2=CC=CC3=CC=CC1=C23
InChI Identifier
InChI=1S/C13H10/c1-9-8-11-6-2-4-10-5-3-7-12(9)13(10)11/h2-8H,1H3
InChI KeyQALUZRZBRMSBPM-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
logP4.37ALOGPS
logP3.63ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.19 m³·mol⁻¹ChemAxon
Polarizability19.38 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 ID39012
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound42772
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available