ContaminantDB: Showing structure for CHEM008395: 1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane

18728
  -OEChem-10091909293D

24 24  0     1  0  0  0  0  0999 V2000
    2.6753    2.1252    0.7507 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -2.4271    0.1077 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021    1.2731   -1.3473 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792   -0.9315    0.8975 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    0.6569   -0.0903 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4788    0.3349    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -0.2889   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    0.2854    0.9134 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5120   -0.2592   -1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -0.5045   -0.3277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8407    0.5812    0.2169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2688   -0.8454    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038    1.6818   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457    1.0626    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -0.6433    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -0.0356   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409   -1.3263   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -0.0872    1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -0.9858   -2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    0.7261   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4439   -0.3248   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089    1.2573    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -1.5273   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -1.2779    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18728

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
114
41
102
35
121
27
22
99
141
122
145
104
87
131
135
103
33
32
17
19
129
12
97
107
73
95
14
130
47
140
58
48
84
134
139
37
70
93
15
57
124
136
148
18
13
83
123
49
143
125
80
81
144
128
111
71
51
69
132
23
126
56
21
110
60
118
78
34
44
43
115
36
10
112
30
105
40
117
5
88
61
108
50
82
63
2
11
28
106
39
29
24
137
68
59
66
65
142
25
31
79
101
45
8
90
72
133
64
109
16
62
147
20
55
53
146
1
119
92
113
54
96
26
120
75
67
138
77
74
91
100
116
76
38
98
85
52
46
94
6
42
9
7
3
86
89
127

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.23
10 0.23
11 0.23
12 0.23
2 -0.23
3 -0.23
4 -0.23
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
6 5 6 7 8 9 10 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>
0000492800000004

> <PUBCHEM_MMFF94_ENERGY>
24.7382

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18197501938199044808
11769659 78 18115311059672595186
12500047 106 18114736019501786567
12716758 59 18042120960426475141
12932764 1 18413673512978450319
13296908 3 18335699429828636329
14252887 29 18115882952306758683
15219456 202 18411412921324648297
15375462 6 18409726283235385317
15775835 57 13758357752100788115
16945 1 18060414694929095236
20281407 28 18334869341758048339
20645477 70 18131061611327628591
20653091 64 18059586745620163458
20711985 327 15936678341915539828
20711985 344 17123689964313316564
20715346 28 18334569140333452453
21524375 3 17700118096361583288
22112679 90 15647324204687363005
22802520 49 18264201426948056381
23380061 451 18270974465614211442
23526113 38 18050274882507236111
23557571 272 17894906339277008909
23559900 14 18186798050188242260
31174 14 18272375286567224393
3248919 1 16486965189928551943
528862 383 17917429856309342304
53748568 43 15625948689458068461
6049 1 18335138665860925701
81228 2 17821734927349574417
81539 233 18270399528697139344

> <PUBCHEM_SHAPE_MULTIPOLES>
270.72
5.98
2.08
1.47
4.92
0.4
-0.34
0.83
1.2
-1.56
0.21
0.15
-0.23
1.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.987

> <PUBCHEM_SHAPE_VOLUME>
179.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008395: 1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane

Structure for CHEM008395: 1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane