Marvin  04200613542D          

 21 25  0  0  0  0            999 V2000
   -3.0895    0.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3750   -0.3875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0895    0.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8039    0.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    1.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1435    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    2.0875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -0.3875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9461   -1.2125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    1.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0526    1.6709    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636    0.4414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3951    0.5688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829    1.2625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4829   -0.3875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    0.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6605    1.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    0.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6605   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  5 18  1  0  0  0  0
  3  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2 20  1  0  0  0  0
 20  8  1  0  0  0  0
  8 15  1  0  0  0  0
 15 14  2  0  0  0  0
  3  4  1  1  0  0  0
  1  4  1  1  0  0  0
  5  6  1  1  0  0  0
  2  6  1  1  0  0  0
 10  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  6  0  0  0
  8 12  1  6  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 20 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 10  1  0  0  0  0
 14 10  1  0  0  0  0
 18 19  1  6  0  0  0
 20 21  1  6  0  0  0
M  END
> <ID>
CHEBI:34696

> <NAME>
dieldrin

> <DEFINITION>
An organochlorine compound resulting from the epoxidation of the double bond of aldrin. It is the active metabolite of the proinsecticde aldrin.

> <STAR>
3

> <SYNONYM>
HEOD; Dieldrin; 2,7:3,6-Dimethanonaphth[2,3-b]oxirene, 3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-, (1aalpha,2beta,2aalpha,3beta,6beta,6aalpha,7beta,7aalpha)-; 1,2,3,4,10,10-Hexachloro-6,7-epoxy-1,4,4a,5,6,7,8,8a-octahydro-1,4-endo-exo-5,8-dimethanonaphthalene; (1R,4S,4aS,5R,6R,7S,8S,8aR)-1,2,3,4,10,10-Hexachloro-1,4,4a,5,6,7,8,8a-octahydro-6,7-epoxy-1,4:5,8-dimethanonaphthalene; (1aalpha,2beta,2aalpha,3beta,6beta,6aalpha,7beta,7aalpha)-3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaphtho[2,3-b]oxirene

> <IUPAC_NAME>
rel-(1R,2S,3S,6R,7R,8S,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.1(3,6).0(2,7).0(9,11)]tridec-4-ene

> <FORMULA>
C12H8Cl6O

> <MASS>
380.90752

> <MONOISOTOPIC_MASS>
377.87063

> <CHARGE>
0

> <SMILES>
[H][C@]12[C@H]3C[C@H]([C@@H]4O[C@H]34)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(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-

> <INCHIKEY>
DFBKLUNHFCTMDC-PICURKEMSA-N

> <CAS_REGISTRY_NUMBER>
60-57-1

> <REAXYS_REGISTRY_NUMBER>
91396

> <CHEMIDPLUS>
60-57-1

> <KEGG_COMPOUND_ACCESSION>
C13718

> <NIST_CHEMISTRY_WEBBOOK>
60-57-1

> <PESTICIDES_ACCESSION>
dieldrin

> <WIKIPEDIA_ACCESSION>
Dieldrin

> <PUBMED_CITATION>
17848404; 17999924; 18497062; 20602524; 21724225; 22281775; 23001942; 23726008; 23763672; 8597127

$$$$