Marvin  08280715002D          

 30 32  0  0  0  0            999 V2000
   -3.9062    0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937    1.1293    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.0812    0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    1.8437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0812    1.8437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6207    3.0812    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6207    2.2562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3352    1.0187    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.0497    2.2562    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3352    1.8437    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -6.0497    1.4312    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668    3.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668    2.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523    1.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378    2.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9378    3.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378    3.9062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099    1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198    2.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    2.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    0.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632    1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  7  1  1  0  0  0
  5 13  1  1  0  0  0
  7  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  3  0  0  0  0
 19 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  2  0  0  0  0
 25 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <ID>
CHEBI:39400

> <NAME>
tralomethrin

> <DEFINITION>
A carboxylic ester resulting from the formal condensation between (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid and the alcoholic hydroxy group of (2S)-hydroxy(3-phenoxyphenyl)acetonitrile.

> <STAR>
3

> <SYNONYM>
tralomethrine; EPA Pesticide Chemical Code 121501; [(1R,3S)-3-((1'RS)-1',2',2',2'-tetrabromoethyl)]-2,2-dimethylcyclopropanecarboxylic acid (S)-alpha-cyano-3-phenoxybenzyl ester; (S)-alpha-cyano-3-phenoxybenzyl (1R)-cis-2,2-dimethyl-3-((RS)-1,2,2,2-tetrabromoethyl)-cyclopropanecarboxylate

> <IUPAC_NAME>
(S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylate

> <FORMULA>
C22H19Br4NO3

> <MASS>
665.00720

> <MONOISOTOPIC_MASS>
660.80984

> <CHARGE>
0

> <SMILES>
CC1(C)[C@@H](C(Br)C(Br)(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1

> <INCHI>
InChI=1S/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3/t16-,17-,18+,19?/m1/s1

> <INCHIKEY>
YWSCPYYRJXKUDB-KAKFPZCNSA-N

> <CAS_REGISTRY_NUMBER>
66841-25-6

> <REAXYS_REGISTRY_NUMBER>
8444068

> <CHEMIDPLUS>
66841-25-6

> <KEGG_COMPOUND_ACCESSION>
C18413

> <PESTICIDES_ACCESSION>
tralomethrin

> <WIKIPEDIA_ACCESSION>
Tralomethrin

> <AGRICOLA_CITATION>
IND91030854

> <PUBMED_CITATION>
12452649; 15884838; 1688021; 2882930

$$$$