trans-syn-Benzo(a)pyrene-7,8-diol-9,10-oxide
Basic information
- CAS
60268-86-2- Standard SMILES
O[C@@H]1C2OC2c2c(cc3ccc4cccc5ccc2c3c45)[C@@H]1O- InChIKey
DQEPMTIXHXSFOR-VCAKUFKGSA-N- Molecular formula
- C20H14O3
- Average molar mass
- 302.3 g/mol
- Monoisotopic mass
- 302.0942943
Names & identifiers
- Preferred name
- trans-syn-Benzo(a)pyrene-7,8-diol-9,10-oxide
- IUPAC
- (6S,7S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol
- English name
- BPDE-II
- Molecular formula
- C20H14O3
- Molecular weight
- 302.328
Names & synonyms
trans-syn-Benzo(a)pyrene-7,8-diol-9,10-oxide60268-86-2(6S,7S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diolBBPDE-IISCHEMBL30220656DTXSID401364885BPDE-II
Database identifiers
- CAS
60268-86-2- PubChem CID
- 43245
- DTXSID
DTXSID401364885
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 53 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 507
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Compound notes
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