7,8,9,10-Tetrahydro-7alpha,8beta,9beta-trihydroxy-benzo(a)pyrene

HCID 43560

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Basic information

CAS: 61176-59-8
Standard SMILES: O[C@H]1[C@@H](O)Cc2c(cc3ccc4cccc5ccc2c3c45)[C@@H]1O
InChIKey: GFANZDFKCCJYRF-VDGAXYAQSA-N
Molecular formula: C20H16O3
Average molar mass: 304.3 g/mol
Monoisotopic mass: 304.10994437

Names & identifiers

Preferred name: 7,8,9,10-Tetrahydro-7alpha,8beta,9beta-trihydroxy-benzo(a)pyrene
IUPAC: (7S,8S,9S)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol

Names & synonyms

61176-59-87,8,9,10-Tetrahydro-7alpha,8beta,9beta-trihydroxy-benzo(a)pyrene756KTM5WWEBENZO(a)PYRENE- 7,8,9-TRIOL,7,8,9,10-TETRAHYDRO-, (7-alpha,8-beta,9-beta)-(7S,8S,9S)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triolUNII-756KTM5WWE(7-alpha,8-beta,9-beta)-Benzo(a)pyrene- 7,8,9-triol,7,8,9,10-tetrahydro-DTXSID002100667,8,9,10-Tetrahydro benzo(a)pyrene-7,8,9-triol, (7alpha,8beta,9beta)-Q27266345(7S,8S,9S)-7,8,9,10-Tetrahydrobenzo[pqr]tetraphene-7,8,9-triol(7alpha,8beta,9beta)-7,8,9,10-tetrahydro benzo(a)pyrene-7,8,9-triol

Show more names

7,8,9,10-TETRAHYDRO BENZO(A)PYRENE-7,8,9-TRIOL, (7.ALPHA.,8.BETA.,9.BETA.)-BENZO(A)PYRENE-7,8,9-TRIOL, 7,8,9,10-TETRAHYDRO-, (7R,8R,9R)-REL-BENZO(A)PYRENE-7,8,9-TRIOL, 7,8,9,10-TETRAHYDRO-, (7.ALPHA.,8.BETA.,9.BETA.)-(+/-)-

Database identifiers

CAS: 61176-59-8
PubChem CID: 43560
DTXSID

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 60.7 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 23
Formal charge: 0
Complexity: 466

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