Marvin  07090716292D          

 20 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1  2  1  0  0  0  0
  2  8  1  0  0  0  0
  3  1  2  0  0  0  0
  5  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
 11 19  1  0  0  0  0
 19 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 19 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <ID>
CHEBI:38598

> <NAME>
chlorfenvinfos

> <STAR>
3

> <SYNONYM>
phosphoric acid, 2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl ester; diethyl 1-(2,4-dichlorophenyl)-2-chlorovinyl phosphate; chlorfenvinphos; beta-2-chloro-1-(2',4'-dichlorophenyl) vinyl diethylphosphate; 2-chloro-1-(2,4-dichlorophenyl)vinyl diethyl phosphate; 2,4-dichloro-alpha-(chloromethylene)benzyl diethyl phosphate

> <IUPAC_NAME>
2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate

> <FORMULA>
C12H14Cl3O4P

> <MASS>
359.56902

> <MONOISOTOPIC_MASS>
357.96953

> <CHARGE>
0

> <SMILES>
CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl

> <INCHI>
InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3

> <INCHIKEY>
FSAVDKDHPDSCTO-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2338385

> <CAS_REGISTRY_NUMBER>
470-90-6

> <CHEMIDPLUS>
470-90-6

> <KEGG_COMPOUND_ACCESSION>
C18654

> <KEGG_DRUG_ACCESSION>
D07722

> <NIST_CHEMISTRY_WEBBOOK>
470-90-6

$$$$