ContaminantDB: Showing structure for CHEM009401: 2-Butoxyethanol acetate

8160
  -OEChem-10091909513D

27 26  0     0  0  0  0  0  0999 V2000
    0.9520   -0.2161    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085    0.5073    0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387   -1.3814   -0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -0.3525   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520    0.4312   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339    0.5725   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    0.5935   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561   -0.4955    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394   -0.3029   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984   -0.1660    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357    0.8100    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967   -1.0198   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -1.0050    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6842    1.1069    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    1.0524   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    1.2235    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    1.1970   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    1.2416    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    1.2400   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432   -1.1064    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719   -1.1659   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830    0.0867    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244   -0.9573    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -0.9386   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956    1.4410   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875    1.4192    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8830    0.2632    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8160

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
75
52
23
55
18
82
78
20
22
39
71
56
88
8
89
87
95
11
35
59
84
64
5
80
79
77
91
65
53
1
4
24
26
60
73
54
28
93
66
32
92
83
76
30
44
12
36
68
21
72
41
51
90
67
43
94
37
25
70
81
14
74
69
13
31
96
48
62
17
85
46
42
3
15
33
63
45
27
40
19
61
34
16
47
50
58
38
57
29
6
7
49
10
9
86

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 0.66
11 0.06
2 -0.43
3 -0.57
6 0.28
7 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
1 8 hydrophobe

> <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>
00001FE000000002

> <PUBCHEM_MMFF94_ENERGY>
8.0696

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12815109 37 18342457036819650192
14123238 8 18411418419082967940
15242439 84 18272647948292259489
17834072 33 18337675312453635860
17834076 25 17095243613758368729
187816 3 15719393927818527020
20645477 70 17632020724237387054
20719005 15 18410573990000273892
20767249 13 17132113541557245396
20828058 44 18413389856000136447
22485316 2 18410572881345037966
23402539 116 18411976966404871165
42 15 18412826884840767596
42788 4 18410575089148060708
57483677 66 18408882923942608274

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
13.3
0.94
0.59
5.5
0.12
0
0.8
-0.12
-0.6
0
0.05
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
377.971

> <PUBCHEM_SHAPE_VOLUME>
134.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009401: 2-Butoxyethanol acetate

Structure for CHEM009401: 2-Butoxyethanol acetate