Basic information
- CAS
75625-91-1- Standard SMILES
C[C@]1(O)c2cc3ccc4cccc5ccc(c2C=C[C@@H]1O)c3c45- InChIKey
FCKDZCPFYXNFLB-RXVVDRJESA-N- Molecular formula
- C21H16O2
- Average molar mass
- 300.3 g/mol
- Monoisotopic mass
- 300.11502975
Names & identifiers
- Preferred name
- Benzo(a)pyrene-7,8-diol, 7,8-dihydro-7-methyl-, (7S-trans)-
- IUPAC
- (7S,8S)-7-methyl-8H-benzo[a]pyrene-7,8-diol
Names & synonyms
Benzo(a)pyrene-7,8-diol, 7,8-dihydro-7-methyl-, (7S-trans)-86594-63-0(7S-trans)-7,8-Dihydro-7-methylbenzo(a)pyrene-7,8-diol7,8-Dihydro-7-methylbenzo(a)pyrene-7,8-diol (7S-trans)-BRN 47010017,8-Dihydro-7,8-dihydroxy-7-methylbenzo(a)pyreneBENZO(a)PYRENE-7,8-DIOL, 7,8-DIHYDRO-7-METHYL-, trans-75625-91-1DTXSID10235684(7S,8S)-7-Methyl-7,8-dihydrobenzo[pqr]tetraphene-7,8-diol
Database identifiers
- CAS
75625-91-1、86594-63-0- PubChem CID
- 53290
- DTXSID
DTXSID10235684
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 514
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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