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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2017-03-21 06:18:54 UTC
Update Date2019-07-23 07:18:30 UTC
HMDB IDHMDB0062429
Secondary Accession Numbers
  • HMDB62429
Metabolite Identification
Common Name7,12-Dimethylbenz[a]anthracene
Description7,12-dimethyltetraphene, also known as DMBA, 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. 7,12-dimethyltetraphene is possibly neutral. A tetraphene having methyl substituents at the 7- and 12-positions.
Structure
Data?1563866310
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 Weight256.348
Monoisotopic Molecular Weight256.125200515
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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-0290000000-8ec4100931ffe2776045Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-3db5d016ac26916ee4ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-2931f57e0dcd0245c9c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0563-0390000000-80ce9557d7121fc38db3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-33bb6b26e83fb829a8c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-d52451e61f7ba31c6c64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a70-0090000000-c2a7fd3be53fb3f590a5Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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
Food Biomarker OntologyNot Available
VMH IDCN0020
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available