ContaminantDB: Showing structure for CHEM008184: Fenchlorphos-oxon

77602
  -OEChem-10091916383D

24 24  0     0  0  0  0  0  0999 V2000
   -0.7323   -3.2408   -0.0843 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    2.7255    0.1081 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128    0.3414   -0.2943 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    0.2884    0.4793 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231   -0.8275    0.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935    1.0980   -0.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453   -0.5757    0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210    1.1394    1.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131   -0.5628    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -1.5913   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364    0.7628    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923    1.0622    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -1.2921   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197    0.0348   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    2.0644   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285   -1.4267   -0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    1.5876    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131   -2.0950   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    2.4991   -2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    1.6007   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    2.8561   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -0.8616   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -2.2254   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147   -1.8727   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  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  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77602

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
20
9
25
13
19
27
22
11
21
18
23
4
8
26
5
28
17
7
6
16
2
3
14
12
10
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.18
11 -0.15
12 0.18
13 -0.15
14 0.18
15 0.28
16 0.28
17 0.15
18 0.15
2 -0.18
3 -0.18
4 1.51
5 -0.35
6 -0.55
7 -0.55
8 -0.7
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 acceptor
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00012F2200000001

> <PUBCHEM_MMFF94_ENERGY>
32.7202

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18272079513597088104
10922523 26 18271807891396699638
12173636 292 18411133649761099861
12553582 1 17474105883022009662
12932764 1 17773883188685812990
13538477 17 18189049952980863554
14115302 16 18413110571736152680
15442244 35 18335421223506712788
15669948 3 18194118740255700838
15775835 57 18041563649369702204
16945 1 18196085762526283035
17802600 8 18343012264263734809
18186145 218 18334565837493156375
193761 8 17474100381885418795
20510252 161 18272084989849319161
20645476 183 18188776183428871743
20645477 56 18411975901242575160
21524375 3 18271243829220847767
23402539 116 18271231773252721655
23419403 2 16389804899135441293
23557571 272 17912924177859908384
23559900 14 18343300409762421428
2748010 2 17621588845422317689
3286 77 17846491517616151169
350125 39 18338803308051467113
474 4 17096656594096976932
537710 114 18409166649587664101
58051976 100 18260833695741296470
58051976 378 18340202986617350871
69090 78 18060128843375799095
7364860 26 17910669870012448167
74978 22 18334580165667508070
81228 2 17980467177355011947
93112 12 18409172129717754270
9709674 26 18343021137893430990
9981440 41 17611471126956080280

> <PUBCHEM_SHAPE_MULTIPOLES>
315.25
7.17
2.88
0.94
0.67
0.75
-0.12
-1.62
1.21
-0.45
0.32
0.74
-0.34
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
603.392

> <PUBCHEM_SHAPE_VOLUME>
196.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008184: Fenchlorphos-oxon

Structure for CHEM008184: Fenchlorphos-oxon