Basic information
- CAS
88598-56-5- Standard SMILES
O=[N+]([O-])c1ccc2ccc3cc4c(c5ccc1c2c35)CCCC4- InChIKey
GZPLNLYPOUPYOX-UHFFFAOYSA-N- Molecular formula
- C20H15NO2
- Average molar mass
- 301.3 g/mol
- Monoisotopic mass
- 301.11027872
Overview
used in producing N(2)-deoxyguanosinyl adducts of benzo(a)pyrene
Names & identifiers
- Preferred name
- 1-Nitro-7,8,9,10-tetrahydrobenzo(a)pyrene
- IUPAC
- 1-nitro-7,8,9,10-tetrahydrobenzo[a]pyrene
- English name
- 1-nitro-7,8,9,10-tetrahydrobenzo(a)pyrene
- Molecular formula
- C20H15NO2
- Molecular weight
- 301.34
Names & synonyms
1-Nitro-7,8,9,10-tetrahydrobenzo(a)pyrene88598-56-57,8,9,10-Tetrahydro-1-nitrobenzo(a)pyrene1-nitro-7,8,9,10-tetrahydrobenzo[a]pyreneDTXSID502371671-nitro-H(4)BAPRefChem:76573DTXCID50159658CCRIS 5869BRN 6226550CHEMBL165080BENZO(a)PYRENE, 7,8,9,10-TETRAHYDRO-1-NITRO-
Show more names
1-NITRO-7,8,9,10-TETRAHYDROBENZ(A)PYRENEBenzo[a]pyrene, 7,8,9,10-tetrahydro-1-nitro-
1-Nitro-7,8,9,10-tetrahydrobenzo[pqr]tetraphene
Database identifiers
- CAS
88598-56-5- PubChem CID
- 55841
- DTXSID
DTXSID50237167- ChEMBL
CHEMBL165080- Nikkaji
- J616.839F
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 487
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…