Molecule ID: 969491

IUPAC Name: (1R,2S,3S,6R,7R,8S,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene

Description: The molecule is an organochlorine compound resulting from the epoxidation of the double bond of aldrin. It is the active metabolite of the proinsecticde aldrin. It has a role as a xenobiotic and a carcinogenic agent. It is an organochlorine insecticide, an organochlorine compound and an epoxide. It derives from an aldrin.

SMILES: ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H]([C@H]5O[C@@H]45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl

SELFIES: [Cl][C][=C][Branch1][C][Cl][C@][Branch1][C][Cl][C@@H1][C@@H1][C][C@@H1][Branch1][Branch2][C@H1][O][C@@H1][Ring1][=Branch1][Ring1][Ring1][C@@H1][Ring1][Branch2][C@@][Ring1][=C][Branch1][C][Cl][C][Ring1][=N][Branch1][C][Cl][Cl]

InChI: InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-

Molecular Properties:
- Polar Surface Area: 12.5 Ų
- LogP: 3.7