Showing Compound Card for Ethylmethylchrysene (CDB005910)

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Record Information
Version1.0
Created at2020-04-27 17:08:47 UTC
Updated at2021-01-06 19:06:59 UTC
CannabisDB IDCDB005910
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameEthylmethylchrysene
DescriptionEthylmethylchrysene belongs to the class of organic compounds known as chrysenes. Chrysenes are compounds containing the polyaromatic chrysene moiety, which consists of a benzene ring fused to a phenanthrene ring system to form Benzo[a]phenanthrene. Ethylmethylchrysene is possibly neutral. Ethylmethylchrysene 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 FormulaC21H18
Average Molecular Weight270.38
Monoisotopic Molecular Weight270.1409
IUPAC Name2-ethyl-1-methylchrysene
Traditional Name2-ethyl-1-methylchrysene
CAS Registry NumberNot Available
SMILES
CCC1=C(C)C2=CC=C3C4=CC=CC=C4C=CC3=C2C=C1
InChI Identifier
InChI=1S/C21H18/c1-3-15-8-10-19-17(14(15)2)12-13-20-18-7-5-4-6-16(18)9-11-21(19)20/h4-13H,3H2,1-2H3
InChI KeyGYDNZXVOALVYRW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chrysenes. Chrysenes are compounds containing the polyaromatic chrysene moiety, which consists of a benzene ring fused to a phenanthrene ring system to form Benzo[a]phenanthrene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenanthrenes and derivatives
Sub ClassChrysenes
Direct ParentChrysenes
Alternative Parents
Substituents
  • Chrysene
  • 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
logP6.81ALOGPS
logP6.41ChemAxon
logS-8.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity90.09 m³·mol⁻¹ChemAxon
Polarizability33.01 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129712063
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available