ContaminantDB: Showing structure for CHEM013299: Hexanoic acid, 4,6,6,6-tetrachloro-3,3-dimethyl-, methyl ester

115848
  -OEChem-10101915293D

29 28  0     1  0  0  0  0  0999 V2000
   -1.1662    2.0390   -1.3855 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887   -1.1889    1.4537 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    0.4894   -0.9257 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -1.9623   -0.8320 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5098   -1.8306    0.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910   -0.7022   -0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    1.4336    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    0.8160   -0.3687 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8233    0.3704    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.0595   -0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433    2.5517    1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    0.2010    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -0.5433    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -0.7607    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028   -2.9724   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    0.0399   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677   -0.0511    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023    0.8417    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    2.9775   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515    1.3657   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    2.3305   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    2.1627    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    3.0183    1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    3.3481    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    1.0029    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -0.4965    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355   -2.7184   -1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -3.7565   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745   -3.3429   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
115848

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
18
3
32
16
25
39
8
2
22
10
38
31
28
37
20
36
23
13
27
21
40
35
29
6
19
33
34
12
5
26
11
30
24
7
9
15
4
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.29
13 0.87
14 0.66
15 0.28
2 -0.29
3 -0.29
4 -0.29
5 -0.43
6 -0.57
8 0.29
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 6 acceptor
3 7 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001C48800000001

> <PUBCHEM_MMFF94_ENERGY>
40.8082

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18261383473435916997
11132069 177 18341602755029407242
12553582 1 18271811181241635754
12932764 1 18126851727471067825
13296908 3 17968371364096050121
13533116 47 18270412697779227339
14251717 144 18268704077282224391
14251745 187 18187638077045521609
15001771 113 18339653230465956544
15279307 12 17984994936088844287
15775835 57 18054801842651217577
16945 1 18271805778278038777
19766037 51 18265349334014226750
20201158 50 18336820905544832107
20645477 70 18263636420027105695
20871999 31 17972600991706429804
21061003 4 18201712951347180584
22445834 79 18200602522070754603
22721475 48 18335978671184995805
22802520 49 18186799175754828541
2334 1 17978223086590637967
23419403 2 15008017558100024011
23526113 38 18115580444601041731
23526114 1 18266175221939147812
23598291 2 18058739133887594775
2748010 2 18119521283005333239
7364860 26 18270677696258914304
74978 22 18059293283421488345
81228 2 17834393423803610064

> <PUBCHEM_SHAPE_MULTIPOLES>
304.43
5.29
3.08
1.34
2.71
0.77
0.15
1.94
0.19
-1.61
-0.53
0.63
-0.39
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
546.523

> <PUBCHEM_SHAPE_VOLUME>
196.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013299: Hexanoic acid, 4,6,6,6-tetrachloro-3,3-dimethyl-, methyl ester

Structure for CHEM013299: Hexanoic acid, 4,6,6,6-tetrachloro-3,3-dimethyl-, methyl ester