8a,9a-Dihydrobenzo(10,11)chryseno(3,4-b)oxirene
Basic information
- CAS
36504-66-2- Standard SMILES
C1=CC2OC2c2c1cc1ccc3cccc4ccc2c1c34- InChIKey
GOEJUYABKOTLJA-UHFFFAOYSA-N- Molecular formula
- C20H12O
- Average molar mass
- 268.3 g/mol
- Monoisotopic mass
- 268.088815
Overview
Benzo[a]pyrene-9,10-oxide is a member of pyrenes.
Names & identifiers
- Preferred name
- 8a,9a-Dihydrobenzo(10,11)chryseno(3,4-b)oxirene
- IUPAC
- 4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),6,9,11,13(21),14,16,18-nonaene
Names & synonyms
36504-66-2RefChem:9360108a,9a-Dihydrobenzo(10,11)chryseno(3,4-b)oxireneBenzo[a]pyrene-9,10-oxide4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),6,9,11,13(21),14,16,18-nonaene8a,9a-dihydrobenzo[1,12]tetrapheno[10,11-b]oxireneCHEBI:34564DTXSID40957807NS00115932Q27116153
Database identifiers
- CAS
36504-66-2- PubChem CID
- 37456
- DTXSID
DTXSID40957807- ChEBI
CHEBI:34564- Nikkaji
- J54.529E
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 12.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 482
Chemistry & industry
Pharmacology
Metabolism/Metabolites9-Hydroxybenzo[a]pyrene is a known human metabolite of Benzo[a]pyrene.
Cellular LocationsMembrane
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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