ContaminantDB: Showing structure for CHEM009358: 1-Chlorooctane

8142
  -OEChem-10091909493D

26 25  0     0  0  0  0  0  0999 V2000
   -5.2348    0.4574    0.0468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    0.3858   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -0.4602   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -0.4971   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635    0.3742   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226    0.3453   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -0.4699    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616   -0.5388    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816    0.4033    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046    1.0275   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    1.0457    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866   -1.1171   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -1.1123    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   -1.1446   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227   -1.1519    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347    1.0638    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945    0.9929   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    0.9850   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    1.0083    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215   -1.0749    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769   -1.1627   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124   -1.1954   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -1.1577    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844    1.0875    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9801   -0.2187    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405    0.9980   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8142

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
64
115
66
158
173
73
20
14
3
112
17
9
106
167
164
136
108
71
120
13
31
127
42
35
8
150
169
126
33
18
132
36
157
30
143
45
5
77
39
29
170
139
32
159
54
24
88
2
107
152
58
83
85
89
59
103
57
119
53
148
128
138
50
144
166
68
7
28
72
47
23
90
130
16
129
61
125
40
105
56
82
75
96
153
21
111
67
145
79
25
116
76
109
70
62
63
133
121
101
161
146
34
97
44
11
4
134
22
94
140
100
26
110
172
98
6
69
27
55
87
10
163
93
102
74
156
52
84
95
165
80
149
15
160
124
135
91
151
49
122
43
147
142
162
37
81
86
154
117
46
104
92
12
41
78
168
60
123
113
118
48
137
51
114
171
99
131
38
141
155
65
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.29
8 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00001FCE00000001

> <PUBCHEM_MMFF94_ENERGY>
-3.1287

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.236

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410856563934769862
14123238 8 18411136943700081828
15501527 16 18338518530920424857
17834072 33 17988921231665345373
17834076 25 18411138034627049729
18342897 14 18341895194730498969
20645477 70 17631740357362323190
20719005 15 18410575084668366662
20828058 44 17822295712285862547
22485316 2 18410008840491158899
23402539 116 18272645758038150405
366044 4 18409448089882954499
42788 4 18410856563940051105

> <PUBCHEM_SHAPE_MULTIPOLES>
187.09
11.7
0.82
0.62
0.66
0.01
0
-1.34
0.37
0.07
0
0.02
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
317.236

> <PUBCHEM_SHAPE_VOLUME>
126

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009358: 1-Chlorooctane

Structure for CHEM009358: 1-Chlorooctane