ContaminantDB: Showing structure for CHEM014874: Acetic acid, hydroxy-, butyl ester

81882
  -OEChem-10091910423D

21 20  0     0  0  0  0  0  0999 V2000
   -0.3949    0.4496    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611    0.2496   -0.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8180   -1.3677   -0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    0.4201    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513   -0.4523    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -0.4191    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167    0.3898   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -0.1600    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011    0.8900    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008    1.0698    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940    1.0935   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -1.1097   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -1.0955    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021   -1.0481   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973   -1.0604    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450    1.0197   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796    1.0387    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4010   -0.2550   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    1.5132   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    1.5019    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -0.2298    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81882

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
78
22
97
68
29
73
88
48
52
91
45
79
15
76
32
100
2
86
28
99
55
98
75
46
83
25
96
58
57
77
4
66
11
26
82
6
89
87
53
5
7
10
30
14
80
62
21
64
24
70
60
81
12
34
42
92
61
90
85
74
35
37
33
17
40
39
84
38
44
94
47
13
93
23
56
31
51
59
27
9
20
50
8
36
49
67
54
43
3
19
41
95
65
18
69
16
63
72

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
2 -0.68
21 0.4
3 -0.57
6 0.28
8 0.66
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 donor
1 3 acceptor
1 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>
00013FDA00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.7455

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18201719548422098144
12932764 1 17095509721595295324
14325111 11 18410575098038662666
190213 19 17240205417297904224
20211469 26 10879991350217407296
20279233 1 17918280852734752614
20645477 70 17560807568067234022
20719005 15 18410575088979171210
23402539 116 18273206487641419629
3248919 1 14261358002406681412

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
7.8
0.96
0.58
3.14
0.14
0
-1.16
0.09
-0.36
0
0.07
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
303.652

> <PUBCHEM_SHAPE_VOLUME>
107.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM014874: Acetic acid, hydroxy-, butyl ester

Structure for CHEM014874: Acetic acid, hydroxy-, butyl ester