Marvin  08240717142D          

 26 28  0  0  1  0            999 V2000
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   -2.7112   -0.8250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.1237   -1.5395    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   -2.7112   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2506   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8611   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6796   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 12  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 16 25  1  0  0  0  0
 25 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <ID>
CHEBI:34911

> <NAME>
permethrin

> <DEFINITION>
A cyclopropanecarboxylate ester in which the esterifying alcohol is 3-phenoxybenzyl alcohol and the cyclopropane ring is substituted with a 2,2-dichlorovinyl group and with gem-dimethyl groups.

> <STAR>
3

> <SYNONYM>
Permethrin; 3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropane carboxylic acid, (3-phenoxyphenyl) methyl ester; (3-Phenoxyphenyl)methyl (+-)-cis,trans-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate

> <IUPAC_NAME>
3-phenoxybenzyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate

> <INN>
permethrin

> <FORMULA>
C21H20Cl2O3

> <MASS>
391.28710

> <MONOISOTOPIC_MASS>
390.07895

> <CHARGE>
0

> <SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1

> <INCHI>
InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3

> <INCHIKEY>
RLLPVAHGXHCWKJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
52645-53-1

> <REAXYS_REGISTRY_NUMBER>
5765325

> <CHEMIDPLUS>
52645-53-1

> <DRUGBANK_ACCESSION>
DB04930

> <KEGG_COMPOUND_ACCESSION>
C14388

> <KEGG_DRUG_ACCESSION>
D05443

> <WIKIPEDIA_ACCESSION>
Permethrin

> <PUBMED_CITATION>
11082455; 12419701; 14617103; 15599112; 15663293; 15966049; 16423402; 16481707; 16599165; 17140720; 17220085; 17451859; 17597311; 17980950; 18274958; 18570364; 18692543; 18723882; 19079720; 19090765; 19278716; 19343362; 19835699; 19962303; 20960224; 21069313; 21133424; 21235202; 21240732; 21251955; 21352824; 21485369; 21756140; 21809414; 21812972; 25042713

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