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Basic information
- CAS
60657-27-4- Standard SMILES
O[C@@H]1c2cccc3ccc4cc5ccccc5c(c4c23)[C@H]1O- InChIKey
SGHZUKBSLLOHPU-WOJBJXKFSA-N- Molecular formula
- C20H14O2
- Average molar mass
- 286.3 g/mol
- Monoisotopic mass
- 286.09937969
Names & identifiers
- Preferred name
- trans-Benzo(a)pyrene-11,12-dihydrodiol
- IUPAC
- (11R,12R)-11,12-dihydrobenzo[a]pyrene-11,12-diol
Names & synonyms
trans-Benzo(a)pyrene-11,12-dihydrodiol60657-27-4(11R,12R)-11,12-dihydrobenzo[a]pyrene-11,12-diolBRN 1888329Benzo[a]pyrene-trans-11,12-dihydrodiolCCRIS 793trans-11,12-Dihydro-11,12-dihydroxybenzo(a)pyrenetrans-11,12-Dihydroxy-11,12-dihydrobenzo(a)pyreneBENZO(a)PYRENE-11,12-DIOL, 11,12-DIHYDRO-, trans-CHEBI:81636C18285Q27155525
Database identifiers
- CAS
60657-27-4- PubChem CID
- 43385
- ChEBI
CHEBI:81636
Properties
Computed structural propertiesFilling in
- XLogP
- 3.7
- 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
- 435
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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