Showing Compound Card for acenaphth[1,2- a]acenaphthylene (CDB005925)

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Record Information
Version1.0
Created at2020-04-27 17:10:17 UTC
Updated at2021-01-06 19:06:59 UTC
CannabisDB IDCDB005925
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Nameacenaphth[1,2- a]acenaphthylene
DescriptionAcenaphth(1,2-a)acenaphthylene belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Acenaphth(1,2-a)acenaphthylene is possibly neutral. Acenaphth(1,2-a)acenaphthylene is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI > Ref:DOI ). Acenaphth(1,2-a)acenaphthylene 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 (T3DB). Acenaphth(1,2-a)acenaphthylene is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI > Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC22H12
Average Molecular Weight276.34
Monoisotopic Molecular Weight276.0939
IUPAC Namehexacyclo[11.7.1.1^{3,7}.0^{2,12}.0^{17,21}.0^{11,22}]docosa-1(21),2(12),3,5,7(22),8,10,13,15,17,19-undecaene
Traditional Namehexacyclo[11.7.1.1^{3,7}.0^{2,12}.0^{17,21}.0^{11,22}]docosa-1(21),2(12),3,5,7(22),8,10,13,15,17,19-undecaene
CAS Registry NumberNot Available
SMILES
C1=CC2=CC=CC3=C2C(=C1)C1=C3C2=CC=CC3=C2C1=CC=C3
InChI Identifier
InChI=1S/C22H12/c1-5-13-6-2-10-16-19(13)15(9-1)21-17-11-3-7-14-8-4-12-18(20(14)17)22(16)21/h1-12H
InChI KeyBESSSMHZEMMFGI-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
logP5.74ALOGPS
logP5.21ChemAxon
logS-6.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity109.4 m³·mol⁻¹ChemAxon
Polarizability32.36 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
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 ID9153935
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10978734
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available