ContaminantDB: Showing structure for CHEM044067: 1,2,3-tribromo-4,5,6-trichlorocyclohexane

20534244
  -OEChem-10101915283D

18 18  0     1  0  0  0  0  0999 V2000
   -0.0001    2.8906   -1.2199 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938    1.6230    0.6708 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7938    1.6232    0.6707 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -1.7576    0.1956 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -1.7575    0.1958 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.9866   -1.6061 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3876    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    0.5835   -0.1224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2972    0.5836   -0.1224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2533   -0.7973    0.5503 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2533   -0.7972    0.5503 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0001   -1.5955    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8784    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587    0.4959   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    0.4960   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513   -0.6741    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -0.6739    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.5598    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20534244

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.23
10 0.29
11 0.29
12 0.29
2 -0.23
3 -0.23
4 -0.29
5 -0.29
6 -0.29
7 0.23
8 0.23
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
013953E400000001

> <PUBCHEM_MMFF94_ENERGY>
27.6776

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18196367022622851210
12423570 1 7809230067360215151
12524768 44 18267032656562550497
13140716 1 18409729517271685730
14817 1 11561452701230340268
16945 1 18046613521660769458
193761 8 18410855460128174969
20511035 2 18411427210527620946
20588541 1 18052826840368212163
20871998 184 18270399541275988589
21501502 16 18411700975995908882
2334 1 18409449219116000778
23388829 49 18050840319188361433
23526113 38 17115208279739785692
23552423 10 18191314985899959233
241688 4 18334293136897098825
2748010 2 18409729560221325695
5255222 1 18120372060255458048
528862 383 17176865004763840809
53812654 25 17551515874046173269
66348 1 18410293613981517480
68250623 7 18409735062085312867

> <PUBCHEM_SHAPE_MULTIPOLES>
270.39
3.93
3.32
1.16
0
0.89
-0.43
-0.01
1.39
0
-0.97
0
0.08
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.186

> <PUBCHEM_SHAPE_VOLUME>
181.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044067: 1,2,3-tribromo-4,5,6-trichlorocyclohexane

Structure for CHEM044067: 1,2,3-tribromo-4,5,6-trichlorocyclohexane