7,12-Dimethylbenz[a]anthracene (CHEM003971)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:31:04 UTC
Update Date2016-11-09 01:09:15 UTC
Accession NumberCHEM003971
Identification
Common Name7,12-Dimethylbenz[a]anthracene
ClassSmall Molecule
DescriptionA tetraphene having methyl substituents at the 7- and 12-positions. It is a potent carcinogen and is present in tobacco smoke.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • My Exposome Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical 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 Mass256.348 g/mol
Monoisotopic Mass256.125 g/mol
CAS Registry Number57-97-6
IUPAC Name7,12-dimethyltetraphene
Traditional Name7,12-dimethylbenz(a)anthracene
SMILESCC1=C2C=CC3=CC=CC=C3C2=C(C)C2=CC=CC=C12
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.2e-06 g/LALOGPS
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
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-0290000000-8ec4100931ffe2776045Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-dff5fd785d22c5629247Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-dff5fd785d22c5629247Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-0390000000-fed08793c68164469e08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-57ed077b1ac45f439f2aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-57ed077b1ac45f439f2aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-0980000000-ed467f4218067bae5765Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0062429
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID254496
PubChem Compound IDNot Available
Kegg Compound IDC19488
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11488430
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=12839762
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=16020197
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=18992763
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=7561049