
 Chlorpyrifos oxon

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.8083    0.5862   -0.1171 C   0  0  0  0  0
    2.2400    0.1140    0.0330 C   0  0  0  0  0
    3.1054    1.2312   -0.0716 O   0  0  0  0  0
    4.6877    0.9201    0.0053 P   0  0  0  0  0
    5.1194    0.0114    1.1156 O   0  0  0  0  0
    4.9851    0.2910   -1.4575 O   0  0  0  0  0
    6.3033   -0.1982   -1.6520 C   0  0  0  0  0
    6.4463   -0.6964   -3.0740 C   0  0  0  0  0
    5.3733    2.3670   -0.1111 O   0  0  0  0  0
    5.4035    3.2376    0.9413 C   0  0  0  0  0
    5.3109    2.7238    2.1823 N   0  0  0  0  0
    5.4490    3.5879    3.2160 C   0  0  0  0  0
    5.6637    4.9540    3.0637 C   0  0  0  0  0
    5.7381    5.4626    1.7683 C   0  0  0  0  0
    5.6128    4.5918    0.6866 C   0  0  0  0  0
    5.7245    5.2182   -0.9127 Cl  0  0  0  0  0
    5.8506    6.0376    4.3890 Cl  0  0  0  0  0
    5.3495    2.8154    4.7489 Cl  0  0  0  0  0
    0.1102   -0.2513   -0.0288 H   0  0  0  0  0
    0.6598    1.0676   -1.0892 H   0  0  0  0  0
    0.5647    1.3309    0.6480 H   0  0  0  0  0
    2.4797   -0.6118   -0.7506 H   0  0  0  0  0
    2.3767   -0.3603    1.0099 H   0  0  0  0  0
    6.4927   -1.0171   -0.9508 H   0  0  0  0  0
    7.0230    0.6042   -1.4602 H   0  0  0  0  0
    5.7160   -1.4850   -3.2818 H   0  0  0  0  0
    7.4514   -1.0918   -3.2465 H   0  0  0  0  0
    6.2575    0.1123   -3.7872 H   0  0  0  0  0
    5.9022    6.5235    1.6022 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
M  END

>  <Chemical Name>
Chlorpyrifos oxon

>  <PubChem CID>
21804

>  <Formula>
C9H11Cl3NO4P

>  <Molecular Weight>
334.514000

>  <IUPAC Name>
diethyl (3,5,6-trichloropyridin-2-yl) phosphate

>  <XlogP>
3.500

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl

>  <Isomeric SMILES>
CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C9H11Cl3NO4P/c1-3-15-18(14,16-4-2)17-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3

>  <InChI Key>
OTMOUPHCTWPNSL-UHFFFAOYSA-N

