Benz(a)anthracene-3,4-diol, 7,12-dimethyl-
Basic information
- CAS
71964-72-2- Standard SMILES
Cc1c2ccccc2c(C)c2c1ccc1c(O)c(O)ccc12- InChIKey
UOGIXWFTUIUULQ-UHFFFAOYSA-N- Molecular formula
- C20H16O2
- Average molar mass
- 288.3 g/mol
- Monoisotopic mass
- 288.11502975
Names & identifiers
- Preferred name
- Benz(a)anthracene-3,4-diol, 7,12-dimethyl-
- IUPAC
- 7,12-dimethylbenzo[a]anthracene-3,4-diol
- English name
- 7,12-Dimethylbenz(a)anthracene-3,4-diol
- Molecular weight
- 0
Names & synonyms
BRN 2473309BENZ(a)ANTHRACENE-3,4-DIOL, 7,12-DIMETHYL-71964-72-27,12-Dimethylbenz(a)anthracene-3,4-diolDTXSID00222245RefChem:321035DTXCID001447367,12-dimethyltetraphene-3,4-diolCHEMBL392937,12-di methylbenz(a)anthracene-3,4-diolNS00115941
Database identifiers
- CAS
71964-72-2- PubChem CID
- 51458
- DTXSID
DTXSID00222245- ChEMBL
CHEMBL39293- Nikkaji
- J73.239G
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 409
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 390.57 °C · 390.57°C (rough estimate)
- Density
- 1.0992 · 1.0992 (rough estimate)
- refractive index
- 1.62 · 1.6200 (estimate)
Chemistry & industry
Pharmacology
Metabolism/MetabolitesBENZ(a)ANTHRACENE-3,4-DIOL, 7,12-DIMETHYL- is a known human metabolite of 7,12 Dimethylbenzanthracene.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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