Basic information
- CAS
72485-26-8- Standard SMILES
OC1C2=C(O2)c2c(cc3ccc4cccc5ccc2c3c45)C1O- InChIKey
CTXVUJJABIHCFU-UHFFFAOYSA-N- Molecular formula
- C20H12O3
- Average molar mass
- 300.3 g/mol
- Monoisotopic mass
- 300.07864424
Names & identifiers
- Preferred name
- Benzo(a)pyrene, 7,8-dihydro-7,8-dihydroxy-9,10-epoxy-
- IUPAC
- 4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),3(5),9,11,13(21),14,16,18-nonaene-6,7-diol
Names & synonyms
72485-26-8Benzo(a)pyrene-7,8-dihydrodiol-9,10-epoxideBenzo(a)pyrene 7,8-dihydrodiol-9,10-epoxide7,8-Dihydroxy-9,10-epoxy-7,8-dihydrobenzo(a)pyreneBENZO(a)PYRENE, 7,8-DIHYDRO-7,8-DIHYDROXY-9,10-EPOXY-RefChem:3260957,8-Dihydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diolstarbld0036906SCHEMBL31553545DTXSID50993312Q424123937,8-dihydroxy-7,8-dihydro-9,10 epoxy-benzo[a]pyrene
Database identifiers
- CAS
72485-26-8- PubChem CID
- 51604
- DTXSID
DTXSID50993312- Nikkaji
- J356.903I
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 53 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 569
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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