Showing Compound Card for Benz[a]anthracene, 7,12-dimethyl- (CDB005906)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-04-27 17:08:22 UTC
Updated at2021-01-06 19:06:59 UTC
CannabisDB IDCDB005906
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameBenz[a]anthracene, 7,12-dimethyl-
Description7,12-Dimethylbenz[a]anthracene, also known as DMBA or 1,4-dimethyl-2,3-benzphenanthrene, 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. A tetraphene having methyl substituents at the 7- and 12-positions. 7,12-Dimethylbenz[a]anthracene is possibly neutral. 7,12-Dimethylbenz[a]anthracene is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,4-Dimethyl-2,3-benzphenanthreneChEBI
6,7-Dimethyl-1,2-benzanthraceneChEBI
7,12-Dimethyl-1,2-benzanthraceneChEBI
7,12-Dimethyl-1:2-benz(a)anthraceneChEBI
7,12-Dimethylbenz(a)anthraceneChEBI
7,12-DimethylbenzanthraceneChEBI
7,12-DimethylbenzanthranceneChEBI
7,12-Dimethylbenzo[a]anthraceneChEBI
7,12-DMBAChEBI
9,10-Dimethyl-1,2-benzanthraceneChEBI
9,10-Dimethyl-1,2-benzanthrazenChEBI
9,10-Dimethylbenz(a)anthraceneChEBI
DMBAChEBI
7,12 DimethylbenzanthraceneMeSH, HMDB
Chemical FormulaC20H16
Average Molecular Weight256.35
Monoisotopic Molecular Weight256.1252
IUPAC Name7,12-dimethyltetraphene
Traditional Name7,12-dimethylbenz(a)anthracene
CAS Registry Number57-97-6
SMILES
CC1=C2C=CC3=CC=CC=C3C2=C(C)C2=CC=CC=C12
InChI Identifier
InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3
InChI KeyARSRBNBHOADGJU-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenanthrenes and derivatives
Sub ClassNot Available
Direct ParentPhenanthrenes and derivatives
Alternative Parents
Substituents
  • Phenanthrene
  • Anthracene
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.2e-06 g/lALOGPS
logP6.61ALOGPS
Predicted Properties
PropertyValueSource
logP6.61ALOGPS
logP5.97ChemAxon
logS-8.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity85.49 m³·mol⁻¹ChemAxon
Polarizability30.52 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSBenz[a]anthracene, 7,12-dimethyl-, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-054o-0290000000-8ec4100931ffe2776045Spectrum
Predicted GC-MSBenz[a]anthracene, 7,12-dimethyl-, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-3db5d016ac26916ee4ec2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-2931f57e0dcd0245c9c52016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0563-0390000000-80ce9557d7121fc38db32016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-33bb6b26e83fb829a8c52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-d52451e61f7ba31c6c642016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a70-0090000000-c2a7fd3be53fb3f590a52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-dff5fd785d22c56292472021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-dff5fd785d22c56292472021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-0390000000-fed08793c68164469e082021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-57ed077b1ac45f439f2a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-57ed077b1ac45f439f2a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-0980000000-ed467f4218067bae57652021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0062429
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC19488
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID254496
References
General ReferencesNot Available