Basic information
- CAS
71207-06-2- Standard SMILES
c1ccc2c(c1)c1cccc3c1c1c(cccc21)C1OC31- InChIKey
UOOBFMOYDHLMRB-UHFFFAOYSA-N- Molecular formula
- C20H12O
- Average molar mass
- 268.3 g/mol
- Monoisotopic mass
- 268.088815
Names & identifiers
- Preferred name
- 3b,4a-Dihydrobenzo(9,10)pyreno(4,5-b)oxirene
- IUPAC
- 14-oxahexacyclo[10.7.2.02,7.08,21.013,15.016,20]henicosa-1(20),2,4,6,8(21),9,11,16,18-nonaene
Names & synonyms
3b,4a-Dihydrobenzo(9,10)pyreno(4,5-b)oxireneBenzo(e)pyrene 4,5-oxideNIOSH/DJ50515004,5-Dihydro-4,5-epoxybenzo(e)pyrene71207-06-2Benzo(e)pyrene, 4,5-dihydro-4,5-epoxy-DJ505150003b,4a-dihydrobenzo[9,10]pyreno[4,5-b]oxireneCHEMBL49360Benzo(9,10)pyreno(4,5-b)oxirene, 3b,4a-dihydro-DTXSID20991522
Database identifiers
- CAS
71207-06-2- PubChem CID
- 153299
- DTXSID
DTXSID20991522- ChEMBL
CHEMBL49360
Properties
Computed structural properties
- XLogP
- 3.9
- 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
- 405
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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