Basic information
- CAS
128714-76-1- Standard SMILES
O=[N+]([O-])c1ccc2ccc3c4ccccc4c([N+](=O)[O-])c4ccc1c2c43- InChIKey
FZBOFNLBBMIJMT-UHFFFAOYSA-N- Molecular formula
- C20H10N2O4
- Average molar mass
- 342.3 g/mol
- Monoisotopic mass
- 342.0640568
Names & identifiers
- Preferred name
- 3,6-Dinitrobenzopyrene
- IUPAC
- 3,6-dinitrobenzo[a]pyrene
- English name
- 3,6-dinitrobenzo(a)pyrene
- Molecular weight
- 0
Names & synonyms
3,6-Dinitrobenzo(a)pyrene3,6-dinitrobenzo[a]pyrene3,6-dinitrobenzopyrene128714-76-1Benzo(a)pyrene, 3,6-dinitro-0F54JZ113BJ352.852I3,6-DNBPDTXSID10155974RefChem:91786DTXCID40784653,6-dinitrobenzo[pqr]tetraphene
Show more names
CCRIS 41023,6-DINITROBENZO(PQR)TETRAPHENEBRN 4330648UNII-0F54JZ113BQ27236702
Database identifiers
- CAS
128714-76-1- PubChem CID
- 86387
- DTXSID
DTXSID10155974- UNII
- 0F54JZ113B
- Nikkaji
- J352.852I
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 600
Physicochemical properties
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 0 F54JZ113B · 0F54JZ113B
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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