Basic information
- CAS
37571-88-3- Standard SMILES
O[C@H]1c2cccc3ccc4c5ccccc5cc(c4c23)[C@@H]1O- InChIKey
OYOQHRXJXXTZII-PMACEKPBSA-N- Molecular formula
- C20H14O2
- Average molar mass
- 286.3 g/mol
- Monoisotopic mass
- 286.09937969
Names & identifiers
- Preferred name
- trans-Benzo[a]pyrene-4,5-dihydrodiol
- IUPAC
- (4S,5S)-4,5-dihydrobenzo[a]pyrene-4,5-diol
- English name
- rac-4,5-Dihydrobenzo[a]pyrene-4α*,5β*-diol
- Molecular formula
- C20H14O2
- Molecular weight
- 286.32396
Names & synonyms
trans-Benzo[a]pyrene-4,5-dihydrodiol37571-88-3Rel-(4S,5S)-4,5-dihydrobenzo[pqr]tetraphene-4,5-diol50700-50-0Benzo(a)pyrene-4,5-dihydrodiol, trans-(+/-)-trans-(-)-4,5-Dihydrobenzo(a)pyrene-4,5-dioltrans-(+-)-4,5-Dihydrobenzo(a)pyrene-4,5-diolCHEMBL164628SCHEMBL3346048Benzo(a)pyrene-4,5-diol, 4,5-dihydro-, trans-(+-)-Benzo(a)pyrene-4,5-diol, 4,5-dihydro-, trans-(-)-62600-10-6
Show more names
B[a]P-4,5-diolrac-4,5-Dihydrobenzo[a]pyrene-4α*,5β*-diolrac-4β*,5α*-Dihydroxy-4,5-dihydrobenzo[a]pyrene
Database identifiers
- CAS
37571-88-3、50700-50-0、62600-10-6- PubChem CID
- 148504
- ChEMBL
CHEMBL164628- Nikkaji
- J238.317I
Properties
Computed structural properties
- 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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