Showing Compound Card for 1-ethylbenzopyrene (CDB005921)

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Record Information
Version1.0
Created at2020-04-27 17:09:52 UTC
Updated at2021-01-06 19:06:59 UTC
CannabisDB IDCDB005921
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-ethylbenzopyrene
Description1-Ethylbenzo(a)pyrene belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system. 1-Ethylbenzo(a)pyrene is possibly neutral. 1-Ethylbenzo(a)pyrene is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC22H16
Average Molecular Weight280.37
Monoisotopic Molecular Weight280.1252
IUPAC Name15-ethylpentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene
Traditional Name15-ethylpentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene
CAS Registry NumberNot Available
SMILES
CCC1=CC=C2C=CC3=CC4=CC=CC=C4C4=CC=C1C2=C34
InChI Identifier
InChI=1S/C22H16/c1-2-14-7-8-15-9-10-17-13-16-5-3-4-6-18(16)20-12-11-19(14)21(15)22(17)20/h3-13H,2H2,1H3
InChI KeyGVRYQKTYSYCCSM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPyrenes
Sub ClassBenzopyrenes
Direct ParentBenzopyrenes
Alternative Parents
Substituents
  • Benzo-a-pyrene
  • Chrysene
  • Phenanthrene
  • Anthracene
  • 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
logP7.25ALOGPS
logP6.23ChemAxon
logS-8.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity92.82 m³·mol⁻¹ChemAxon
Polarizability33.32 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available