1-Nitrobenzo(a)pyrene trans-7,8-dihydrodiol
Basic information
- CAS
88598-59-8- Standard SMILES
O=[N+]([O-])c1ccc2ccc3cc4c(c5ccc1c2c35)C=C[C@H](O)[C@H]4O- InChIKey
SAMPKXSEJLLYLT-PXNSSMCTSA-N- Molecular formula
- C20H13NO4
- Average molar mass
- 331.3 g/mol
- Monoisotopic mass
- 331.0844579
Names & identifiers
- Preferred name
- 1-Nitrobenzo(a)pyrene trans-7,8-dihydrodiol
- IUPAC
- (7S,8S)-1-nitro-7,8-dihydrobenzo[a]pyrene-7,8-diol
Names & synonyms
1-Nitrobenzo(a)pyrene trans-7,8-dihydrodiol88598-59-8NIOSH/DJ63102751-Nitrobenzo(a)pyrene-trans-7,8-dihydrodiolDJ63102750(E)-7,8-Dihydro-1-nitrobenzo(a)pyrene-7,8-dioltrans-7,8-Dihydroxy-7,8-dihydro-1-nitrobenzo(a)pyreneBenzo(a)pyrene-7,8-diol, 7,8-dihydro-1-nitro-, trans-1-NITROBENZO[A]PYRENE TRANS-7,8-DIHYDRODIOLCCRIS 2163(7s,8s)-1-nitro-7,8-dihydrobenzo[pqr]tetraphene-7,8-diol(7S,8S)-1-nitro-7,8-dihydrobenzo[a]pyrene-7,8-diol
Show more names
DTXSID1010082541-Nitro-7,8-dihydrobenzo[pqr]tetraphene-7,8-diolBenzo(a)pyrene-7,8-diol, 7,8-dihydro-1-nitro-, (7R,8R)-rel-
Database identifiers
- CAS
88598-59-8- PubChem CID
- 119149
- DTXSID
DTXSID101008254
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 86.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 587
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Compound notes
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