Showing Compound Card for Methylbenzofluoranthene (CDB005919)

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Record Information
Version1.0
Created at2020-04-27 17:09:40 UTC
Updated at2021-01-13 18:12:58 UTC
CannabisDB IDCDB005919
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameMethylbenzofluoranthene
DescriptionMethyl-benzo-acefluoranthene is a methyl derivative of benzo-acefluoranthene in which a methyl group can be substituted at different positions. Methyl-benzo-acefluoranthene is a polycyclic aromatic hydrocarbon found in is formed during the combustion of cannabis and it can be found in cannabis smoke. Methyl-benzo-acefluoranthene is possibly neutral. Methyl-benzo-acefluoranthene is a methyl derivative of benzo-acefluoranthene. Benzo-acefluoranthene is one of over 100 different polycyclic aromatic hydrocarbons (PAHs). PAHs are chemicals that are formed during the incomplete burning organic substances, such as fossil fuels. They are usually found as a mixture containing two or more of these compounds. PAHs are carcinogens and have been associated with the increased risk of skin, respiratory tract, bladder, stomach, and kidney cancers. They may also cause reproductive effects and depress the immune system(T3DB).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC21H14
Average Molecular Weight266.34
Monoisotopic Molecular Weight266.1096
IUPAC Name13-methylpentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{14,19}]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
Traditional Name13-methylpentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{14,19}]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CAS Registry Number73020-30-1
SMILES
CC1=C2C=CC=C3C4=CC=CC=C4C(=C23)C2=CC=CC=C12
InChI Identifier
InChI=1S/C21H14/c1-13-14-7-2-4-9-17(14)21-18-10-5-3-8-16(18)19-12-6-11-15(13)20(19)21/h2-12H,1H3
InChI KeyBHVMMLWBOVIGJX-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
logP6.43ALOGPS
logP5.79ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity88.21 m³·mol⁻¹ChemAxon
Polarizability31.41 ųChemAxon
Number of Rings5ChemAxon
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 ID57523224
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound56842432
PDB IDNot Available
ChEBI IDNot Available
References
General References
  1. Shimada T, Fujii-Kuriyama Y: Metabolic activation of polycyclic aromatic hydrocarbons to carcinogens by cytochromes P450 1A1 and 1B1. Cancer Sci. 2004 Jan;95(1):1-6. doi: 10.1111/j.1349-7006.2004.tb03162.x. [PubMed:14720319 ]