Record Information
Version1.0
Created at2020-04-27 17:30:39 UTC
Updated at2021-01-06 19:07:03 UTC
CannabisDB IDCDB006111
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Nameaceperylene
DescriptionIndeno[1.2.3-cd]perylene also known as aceperylene, 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. Indeno[1.2.3-cd]perylene is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ). Indeno[1.2.3-cd]perylene is one of over 100 different polycyclic aromatic hydrocarbons (PAHs). PAHs are chemicals that are formed during the incomplete burning of organic substances, such as fossil fuels. They are usually found as a mixture containing two or more of these compounds.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC22H12
Average Molecular Weight276.34
Monoisotopic Molecular Weight276.0939
IUPAC Namehexacyclo[12.5.2.1^{2,6}.0^{11,20}.0^{17,21}.0^{10,22}]docosa-1(20),2(22),3,5,7,9,11,13,15,17(21),18-undecaene
Traditional Namehexacyclo[12.5.2.1^{2,6}.0^{11,20}.0^{17,21}.0^{10,22}]docosa-1(20),2(22),3,5,7,9,11,13,15,17(21),18-undecaene
CAS Registry NumberNot Available
SMILES
C1=CC2=C3C1=CC=C1C4=CC=CC5=CC=CC(C(C=C2)=C31)=C45
InChI Identifier
InChI=1S/C22H12/c1-3-13-4-2-6-17-19-12-10-15-8-7-14-9-11-18(22(19)20(14)15)16(5-1)21(13)17/h1-12H
InChI KeyIVZZWHVVAJTPOG-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
logP6.51ALOGPS
logP5.64ChemAxon
logS-8.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity92.57 m³·mol⁻¹ChemAxon
Polarizability31.74 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
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 ID457136
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound524219
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available