Showing Compound Card for 1,7,12-trimethylbenzo[a]anthracene (CDB005911)

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Record Information
Version1.0
Created at2020-04-27 17:08:52 UTC
Updated at2021-01-06 19:06:59 UTC
CannabisDB IDCDB005911
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1,7,12-trimethylbenzo[a]anthracene
Description1,7,12-Trimethylbenzo[a]anthracene 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. 1,7,12-Trimethylbenzo[a]anthracene is possibly neutral. 1,7,12-Trimethylbenzo[a]anthracene 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 FormulaC21H18
Average Molecular Weight270.38
Monoisotopic Molecular Weight270.1409
IUPAC Name1,7,12-trimethyltetraphene
Traditional Name1,7,12-trimethyltetraphene
CAS Registry Number60786-51-8
SMILES
CC1=C2C(C=CC3=C(C)C4=CC=CC=C4C(C)=C23)=CC=C1
InChI Identifier
InChI=1S/C21H18/c1-13-7-6-8-16-11-12-19-14(2)17-9-4-5-10-18(17)15(3)21(19)20(13)16/h4-12H,1-3H3
InChI KeyJBEPSPRTDUVLGZ-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
logP6.56ALOGPS
logP6.48ChemAxon
logS-8.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity90.53 m³·mol⁻¹ChemAxon
Polarizability32.32 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 ID39625
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound43474
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available