7,8-Epoxy-7,8,9,10-tetrahydrobenzo(a)pyrene

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Basic information

CAS: 36504-67-3
Standard SMILES: c1cc2ccc3cc4c(c5ccc(c1)c2c35)CCC1OC41
InChIKey: PUXXWDDOFZDXKH-UHFFFAOYSA-N
Molecular formula: C20H14O
Average molar mass: 270.3 g/mol
Monoisotopic mass: 270.10446507

Names & identifiers

Preferred name: 7,8-Epoxy-7,8,9,10-tetrahydrobenzo(a)pyrene
IUPAC: 6-oxahexacyclo[11.6.2.02,8.05,7.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene

Names & synonyms

9,10-Dihydrobenzo(a)pyrene-7,8-epoxide7,8-Epoxy-7,8,9,10-tetrahydrobenzo(a)pyrene36504-67-37,8,9,10-Tetrahydro-BP-7,8-oxideBENZO(a)PYRENE, 7,8,9,10-TETRAHYDRO-7,8-EPOXY-SCHEMBL3345595DTXSID009578086b,7a,8,9-Tetrahydrobenzo(10,11)chryseno(1,2-b)oxirene cis-(+-)-Benzo(10,11)chryseno(1,2-b)oxirene, 6b,7a,8,9-tetrahydro-, cis-(+-)-82079-65-06b,7a,8,9-tetrahydrobenzo[1,12]tetrapheno[8,9-b]oxirene

Database identifiers

CAS: 36504-67-3、82079-65-0
PubChem CID: 37457
DTXSID: DTXSID00957808
Nikkaji: J1.692.030D

Properties

Computed structural properties

XLogP: 4.9
Topological polar surface area: 12.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 21
Formal charge: 0
Complexity: 445

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Compound notes

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