ContaminantDB: Showing structure for CHEM016516: 2-Ethoxyethyl methacrylate

71404
  -OEChem-10091911383D

25 24  0     0  0  0  0  0  0999 V2000
    2.3319   -0.1073   -0.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231   -0.3478    0.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030   -1.5509   -0.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -1.1471    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166   -1.5015    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    0.2817    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309    1.3867   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -0.5167   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608    0.7608    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669    1.9734    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571    0.7687   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621   -2.0273    0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -0.7943    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -2.3153    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -1.8061   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    0.6413    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131   -0.5763    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1336    1.7114   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    1.0479   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559    2.2483   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    1.7779    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344    2.2620   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418    2.8333    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    1.6690   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2646   -0.1064   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  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  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71404

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 0.14
11 -0.3
2 -0.43
24 0.15
25 0.15
3 -0.57
4 0.28
5 0.28
6 0.28
8 0.71
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000116EC00000001

> <PUBCHEM_MMFF94_ENERGY>
15.3253

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18333455343797456668
12162725 195 18338794503331359802
12932764 1 17489579091231900594
13618510 140 18409169883296981388
14123260 362 18188226380623648524
14325111 11 18409166619258992978
14390081 3 18412261701166807266
14897335 6 18409443657186327210
15775835 57 18335422361340847276
170605 34 18261112933113743074
20653085 51 18197790898691809827
20671657 1 18265055717560771326
20711983 171 18412545431465513662
21524375 3 18409445869469044194
22926399 37 18408036304146986221
22959321 54 18409166571713750385
23557571 272 18059304278094713246
8199 26 18409452466401862004

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
7.24
1.84
0.76
4.35
0.18
0.01
3.47
-1.16
-0.17
0.06
0.1
0.07
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
388.686

> <PUBCHEM_SHAPE_VOLUME>
131.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016516: 2-Ethoxyethyl methacrylate

Structure for CHEM016516: 2-Ethoxyethyl methacrylate