Basic information
- CAS
88598-57-6- Standard SMILES
O=[N+]([O-])c1ccc2ccc3c4c(cc5ccc1c2c53)CCCC4- InChIKey
GMGGMXJWIUFFNB-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
- 3-Nitro-7,8,9,10-tetrahydrobenzo(a)pyrene
- IUPAC
- 3-nitro-7,8,9,10-tetrahydrobenzo[a]pyrene
- English name
- 3-nitro-7,8,9,10-tetrahydrobenzo(a)pyrene
- Molecular formula
- C20H15NO2
- Molecular weight
- 301.34
Names & synonyms
3-Nitro-7,8,9,10-tetrahydrobenzo(a)pyrene88598-57-69SX7ZJ6UJ67,8,9,10-Tetrahydro-3-nitrobenzo(a)pyreneBENZO(a)PYRENE, 7,8,9,10-TETRAHYDRO-3-NITRO-3-nitro-7,8,9,10-tetrahydrobenzo[a]pyreneDTXSID102371683-nitro-H(4)BAPRefChem:95006DTXCID10159659CCRIS 5870BRN 6226549
Show more names
Benzo[a]pyrene, 7,8,9,10-tetrahydro-3-nitro-
UNII-9SX7ZJ6UJ6CHEMBL3543683-nitro-7,8,9,10-tetrahydrobenzo[pqr]tetraphene
Database identifiers
- CAS
88598-57-6- PubChem CID
- 55842
- DTXSID
DTXSID10237168- ChEMBL
CHEMBL354368- UNII
- 9SX7ZJ6UJ6
- Nikkaji
- J616.840J
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
Physicochemical properties
- FDA UNII
- 9 SX7ZJ6UJ6 · 9SX7ZJ6UJ6
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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