cis-Benzo(a)pyrene-7,8-dihydrodiol

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Basic information

CAS: 60657-25-2
Standard SMILES: O[C@@H]1C=Cc2c(cc3ccc4cccc5ccc2c3c45)[C@@H]1O
InChIKey: YDXRLMMGARHIIC-XLIONFOSSA-N
Molecular formula: C20H14O2
Average molar mass: 286.3 g/mol
Monoisotopic mass: 286.09937969

Names & identifiers

Preferred name: cis-Benzo(a)pyrene-7,8-dihydrodiol
IUPAC: (7S,8R)-7,8-dihydrobenzo[a]pyrene-7,8-diol

Names & synonyms

cis-Benzo(a)pyrene-7,8-dihydrodiol60657-25-2Rel-(7S,8R)-7,8-dihydrobenzo[pqr]tetraphene-7,8-diolBenzo(a)pyrene cis-7,8-dihydrodiolBENZO[A]PYRENE CIS-7,8-DIHYDRODIOLCCRIS 2046cis-7,8-Dihydrobenzo(a)pyrenecis-7,8-Dihydro-7,8-dihydroxybenzo(a)pyrenecis-7,8-Dihydroxy-7,8-dihydrobenzo(a)pyreneBenzo(a)pyrene-7,8-diol, 7,8-dihydro-, cis-cis(+-)-7,8-Dihydro-7,8-dihydroxybenzo(a)pyreneBenzo(a)pyrene-7,8-diol, 7,8-dihydro-, cis-(+-)-

Show more names

BENZO(a)PYRENE, 7,8-DIHYDRO-7,8-DIHYDROXY-, (Z)-DTXSID10103139476188-90-4

Database identifiers

CAS: 60657-25-2、76188-90-4
PubChem CID: 149555
DTXSID: DTXSID101031394
Nikkaji: J430.446B

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 22
Formal charge: 0
Complexity: 472

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Compound notes

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