Basic information
- CAS
213399-21-4- Standard SMILES
O[C@@H]1[C@H](O)[C@@H](Cl)c2c(cc3ccc4cccc5ccc2c3c45)[C@H]1O- InChIKey
REWGAEVNGHXFBN-NMLBUPMWSA-N- Molecular formula
- C20H15ClO3
- Average molar mass
- 338.8 g/mol
- Monoisotopic mass
- 338.070972
Names & identifiers
- Preferred name
- Benzo(a)pyrene-7,8,9-triol, 10-chloro-7,8,9,10-tetrahydro-, (7R,8S,9S,10S)-
- IUPAC
- (7R,8S,9S,10S)-10-chloro-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol
Names & synonyms
213399-21-4DTXSID70943894Benzo(a)pyrene-7,8,9-triol, 10-chloro-7,8,9,10-tetrahydro-, (7R,8S,9S,10S)-10-Chloro-7,8,9,10-tetrahydrobenzo[pqr]tetraphene-7,8,9-triol(7R,8S,9S,10S)-10-chloro-7,8,9,10-tetrahydrobenzo[pqr]tetraphene-7,8,9-triol
Database identifiers
- CAS
213399-21-4- PubChem CID
- 154161
- DTXSID
DTXSID70943894- Nikkaji
- J822.603B
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 499
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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