ContaminantDB: Showing structure for CHEM042738: Bromfenvinphos-methyl

6107844
  -OEChem-10101914423D

28 28  0     0  0  0  0  0  0999 V2000
    0.4979    3.2563   -0.8085 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1728   -0.4855   -2.6226 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3173   -1.0190    0.7595 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -0.1508   -0.1283 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -0.3736    0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4730   -1.5664    0.3587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2080    0.8491    1.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072    0.3113   -1.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    0.1977    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487    0.6133   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089   -0.3042   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908    0.3314    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -0.6823   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -0.0465    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846   -0.5535    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932    1.8628   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -2.7189   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    0.4789    2.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031    0.7240    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355   -1.0779   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311    0.0595    2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127    2.1896   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -3.5681    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492   -2.9311   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885   -2.5649   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244    0.3915    2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806   -0.4648    2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400    1.2574    3.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  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 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6107844

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.11
10 0.05
11 0.18
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 -0.04
17 0.28
18 0.28
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 1.51
5 -0.35
6 -0.55
7 -0.55
8 -0.7
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 8 acceptor
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
005D32C400000001

> <PUBCHEM_MMFF94_ENERGY>
40.7555

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16988843925289349227
11578080 2 17242146106934968748
12507560 40 16128105455072926203
12553582 1 18262815002677505215
12596599 1 18341908410492490411
12633257 1 18059576849772868826
13583140 156 17909513257279347066
13705890 14 15357987775978397978
14178342 30 18200889413033198579
14787075 74 17823135795431533748
16945 1 18410294666338201900
18186145 218 13190340171003565590
18981168 100 12462199582393962171
19049666 15 16987460623760734951
200 152 17095522868669478192
20281475 54 18341618105195037238
20361792 2 18186805802736164497
20600515 1 18413114939523194668
20645477 70 13840822164209373400
20711985 327 18409169926030467476
21524375 3 13614228321981781504
21713013 43 14851897988155786187
22112679 90 17823719476749124612
232386 152 18186803603581033839
23402539 116 17095519566008705482
23402655 69 12757422830828644770
23557571 272 18270112393159442956
23559900 14 18262786386069826834
23598288 3 17823430305101127637
25 1 12107780766339246244
3286 77 17274524508348687720
57100710 210 18335411319365031758
5902787 121 18335138743085648789
6442390 28 17476930055894713688
81228 2 18195253208744053525
90316 7 18337390448389272780

> <PUBCHEM_SHAPE_MULTIPOLES>
360.49
7.71
2.33
1.96
2.91
1.53
-0.13
-4.89
2.15
-1.34
-0.64
-0.24
-0.08
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
693.367

> <PUBCHEM_SHAPE_VOLUME>
226.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042738: Bromfenvinphos-methyl

Structure for CHEM042738: Bromfenvinphos-methyl