7,8-Dihydro-7,8-dihydroxy-12-fluoro-5-methylchrysene
Basic information
- CAS
92755-77-6- Standard SMILES
Cc1cc2c(c3cc(F)c4ccccc4c13)C=C[C@@H](O)[C@@H]2O- InChIKey
XSAGGPWJWXETMI-IEBWSBKVSA-N- Molecular formula
- C19H15FO2
- Average molar mass
- 294.3 g/mol
- Monoisotopic mass
- 294.10560788
Overview
possible metabolite of 12-fluoro-5-methylchrysene
Names & identifiers
- Preferred name
- 7,8-Dihydro-7,8-dihydroxy-12-fluoro-5-methylchrysene
- IUPAC
- (1R,2R)-6-fluoro-11-methyl-1,2-dihydrochrysene-1,2-diol
- English name
- 7,8-dihydro-7,8-dihydroxy-12-fluoro-5-methylchrysene
- Molecular weight
- 0
Names & synonyms
1,2-Chrysenediol, 6-fluoro-1,2-dihydro-11-methyl-, trans-12-F-5-Mec-7,8-diol92755-77-6RefChem:1055617,8-Dihydro-7,8-dihydroxy-12-fluoro-5-methylchrysene(1R,2R)-6-fluoro-11-methyl-1,2-dihydrochrysene-1,2-diolDTXSID80918977
Database identifiers
- CAS
92755-77-6- PubChem CID
- 124831
- DTXSID
DTXSID80918977
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 451
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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