ContaminantDB: Showing structure for CHEM008216: Chlorfenvinphos, cis-

5377784
  -OEChem-10091916383D

34 34  0     0  0  0  0  0  0999 V2000
   -1.9621    2.5219   -1.5010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012   -1.8629   -0.4832 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    3.3044    1.9932 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2918   -0.3586   -0.7048 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283    1.1148   -0.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682   -0.2276   -1.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -1.2723    0.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -0.8606   -1.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635    0.6382    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523    1.4203    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286    0.2396   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -2.6181    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712    1.0587   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571   -0.5400    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1008    0.2782   -1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307   -3.2690    1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008    0.2828   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -1.3158    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082   -0.9046   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300    2.3708    1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    1.2447   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632   -0.4231    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -3.1466   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -2.6502   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601   -0.8687    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412    0.6394   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425   -0.7188   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    0.9326   -2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -4.3133    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858   -2.7357    2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -3.2302    2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0212    0.6013   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -2.2370    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809    2.6401    2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 20  2  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5377784

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
64
17
40
20
23
18
11
70
33
9
75
73
35
39
77
12
7
56
67
49
37
66
60
19
2
59
38
51
72
55
46
53
26
32
31
36
15
25
3
79
63
24
58
34
45
16
4
54
62
52
44
14
68
47
61
57
69
6
28
78
50
29
41
30
43
65
22
27
76
21
48
42
13
10
5
74
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.05
11 0.28
12 0.28
13 0.18
14 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 -0.01
25 0.15
3 -0.14
32 0.15
33 0.15
34 0.15
4 1.51
5 -0.35
6 -0.55
7 -0.55
8 -0.7
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 acceptor
6 9 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00520EF800000001

> <PUBCHEM_MMFF94_ENERGY>
37.4048

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18334574689389130851
108231 29 18270414904827479424
11370993 70 17749674077351876798
12553582 1 18131624587103880399
12788726 201 17843124692969530273
14787075 74 18268720574689133572
16945 1 18186812378193879709
1813 80 16773259356169164412
200 152 18412833494442118974
20645477 70 17916013758858940023
21061003 4 17988934387319250817
21501502 16 18188487948141878095
23402539 116 17774735181691023764
23419403 2 16741643947052156427
23558518 356 17049367333103543253
23559900 14 17976521837661178170
3286 77 17987243403081747981
34934 24 17986132737112681233
474 4 9222964672867469455
5845 1 14096366751805145232
81228 2 17127043500163306881

> <PUBCHEM_SHAPE_MULTIPOLES>
397.57
7.32
3.46
1.78
0.55
0.26
0.29
-3.34
-3.39
1.04
2.2
1.01
0.63
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.528

> <PUBCHEM_SHAPE_VOLUME>
244.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008216: Chlorfenvinphos, cis-

Structure for CHEM008216: Chlorfenvinphos, cis-