Basic information
- CAS
52351-96-9- Standard SMILES
COc1c2ccccc2c2ccc3cccc4ccc1c2c43- InChIKey
OSXVWSFKNYMAPX-UHFFFAOYSA-N- Molecular formula
- C21H14O
- Average molar mass
- 282.3 g/mol
- Monoisotopic mass
- 282.10446507
Names & identifiers
- Preferred name
- 6-Methoxybenzo(a)pyrene
- IUPAC
- 6-methoxybenzo[a]pyrene
Names & synonyms
6-Methoxybenzo(a)pyreneBENZO(a)PYRENE, 6-METHOXY-52351-96-9BRN 24682696-methoxy-benzo[a]pyrene6-methoxybenzo[pqr]tetrapheneCHEMBL353009SCHEMBL16335901DTXSID10200377
Database identifiers
- CAS
52351-96-9- PubChem CID
- 40327
- DTXSID
DTXSID10200377- ChEMBL
CHEMBL353009- Nikkaji
- J356.064C
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 418
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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