Basic information
- CAS
114454-59-0- Standard SMILES
O=[N+]([O-])c1ccc2c3c4c(cccc4c4ccccc4c13)[C@H](O)[C@H]2O- InChIKey
PFQODMFXFIFECF-PMACEKPBSA-N- Molecular formula
- C20H13NO4
- Average molar mass
- 331.3 g/mol
- Monoisotopic mass
- 331.0844579
Names & identifiers
- Preferred name
- trans-4,5-Dihydroxy-1-nitro-4,5-dihydrobenzo(e)pyrene
- IUPAC
- (4S,5S)-8-nitro-4,5-dihydrobenzo[l]pyrene-4,5-diol
Names & synonyms
114454-59-0R3K29P9RKYtrans-4,5-Dihydroxy-1-nitro-4,5-dihydrobenzo(e)pyreneBenzo(e)pyrene-4,5-diol, 4,5-dihydro-1-nitro-, trans-4,5-Dihydro-1-nitro-benzo(E)pyrene-4,5-diol, trans-CCRIS 1530TRANS-4,5-DIHYDROXY-1-NITRO-4,5-DIHYDROBENZO[E]PYRENEUNII-R3K29P9RKYDTXSID00150736Benzo(e)pyrene-4,5-diol, 4,5-dihydro-1-nitro-, trans- (9CI)(4S,5S)-1-Nitro-4,5-dihydrobenzo[e]pyrene-4,5-diol
Database identifiers
- CAS
114454-59-0- PubChem CID
- 150591
- DTXSID
DTXSID00150736- UNII
- R3K29P9RKY
Properties
Computed structural properties
- XLogP
- 2.8
- 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
- 548
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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