Showing Compound Card for Phenanthrene, trimethyl- (CDB005886)

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Record Information
Version1.0
Created at2020-04-27 17:06:22 UTC
Updated at2021-01-06 19:06:58 UTC
CannabisDB IDCDB005886
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NamePhenanthrene, trimethyl-
Description2,3-Benzofluorene, also known as benzo(b)fluorene, belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds that consist of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. 2,3-Benzofluorene 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 FormulaC17H16
Average Molecular Weight220.32
Monoisotopic Molecular Weight220.1252
IUPAC Name1,5,9-trimethylphenanthrene
Traditional Name1,5,9-trimethylphenanthrene
CAS Registry Number30232-26-9
SMILES
CC1=CC2=C(C)C=CC=C2C2=C(C)C=CC=C12
InChI Identifier
InChI=1S/C17H16/c1-11-6-4-9-15-16(11)10-13(3)14-8-5-7-12(2)17(14)15/h4-10H,1-3H3
InChI KeyRPXNJRYZAWDANB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenanthrenes and derivatives
Sub ClassNot Available
Direct ParentPhenanthrenes and derivatives
Alternative Parents
Substituents
  • Phenanthrene
  • Naphthalene
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP5.79ALOGPS
logP5.49ChemAxon
logS-7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity74.08 m³·mol⁻¹ChemAxon
Polarizability26.71 ųChemAxon
Number of Rings3ChemAxon
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 ID32081
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound34859
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available