ContaminantDB: Showing structure for CHEM009416: Ethoxytriethylene glycol

8190
  -OEChem-10091912043D

30 29  0     0  0  0  0  0  0999 V2000
   -0.5908   -0.3541   -0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9663    0.3835   -0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648    0.2952    0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416   -0.2659    0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    0.4610   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749    0.4309   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018   -0.4304   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -0.4904   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517   -0.4021    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294   -0.5182   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3564    0.5189   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5534    0.3717    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880    1.1058   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798    1.1104    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972    1.0668    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037    1.0887   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -1.0652    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -1.0901   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445   -1.1578    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647   -1.1162   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676   -1.0232    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1827   -1.0744   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3401   -1.1207   -0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333   -1.1883    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440    1.2100    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718    1.1230   -0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4705   -0.2238    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5526    0.9902    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5589    1.0567   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5257   -0.7669    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8190

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
203
79
185
11
171
137
62
120
75
43
42
96
80
172
81
119
31
76
25
134
9
63
128
101
144
71
166
21
64
35
112
177
136
126
113
93
202
159
18
85
4
161
102
129
44
72
165
182
52
67
3
146
1
198
36
158
34
139
23
183
138
38
55
97
7
141
163
131
46
54
174
186
99
83
82
32
118
2
51
48
103
37
133
100
193
69
179
201
114
176
107
132
19
65
95
74
191
26
127
110
181
60
49
156
59
73
104
91
116
28
162
77
57
58
22
78
189
155
169
108
53
15
39
86
147
40
184
122
121
175
151
188
88
125
90
24
154
70
153
197
194
14
61
123
173
195
190
98
12
115
106
140
87
187
143
84
41
94
47
192
111
170
109
117
142
29
50
66
178
17
13
27
164
152
200
68
89
45
135
92
56
196
33
160
130
168
10
16
105
30
150
124
157
180
20
145
199
148
8
167
149
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 0.28
11 0.28
2 -0.56
3 -0.56
30 0.4
4 -0.68
5 0.28
6 0.28
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00001FFE00000005

> <PUBCHEM_MMFF94_ENERGY>
17.6884

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18260548927304930155
12815109 37 18410575088973870465
13533116 47 16660631935261220496
14123238 8 18410855460128161806
1420 363 18334581243335040682
14251764 46 18411135839898787466
17834076 25 18410573989451706187
187816 3 15213018249919157933
20621476 8 18335140843604257421
20645477 70 18201160932476333534
23402539 116 18272928341269352269
23521765 1 18341894090834051079
42788 4 18410575088973909444
4463277 17 18410573989705264553
8209 1 18410855464428410357

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
17.37
0.77
0.58
0.03
0
0
-0.29
-0.21
-0.07
0
-0.04
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.921

> <PUBCHEM_SHAPE_VOLUME>
145.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009416: Ethoxytriethylene glycol

Structure for CHEM009416: Ethoxytriethylene glycol