ContaminantDB: Showing structure for CHEM005612: 2-ETHYL-1-HEXANOL

7720
  -OEChem-09042103323D

27 26  0     1  0  0  0  0  0999 V2000
   -3.3283   -0.9048    0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -0.3273    0.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3509   -0.6001   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -0.1350    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198    1.1641    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359   -0.9646   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996   -0.3948   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316    2.0746   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1382    0.0880    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087   -0.8360    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -1.6793   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   -0.1268   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -0.6387    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    0.9404    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293    1.5433    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462    1.2542    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325   -2.0202   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150   -0.4678   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985   -1.4695   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    0.1017   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138    2.0669   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039    3.1060   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683    1.7909   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377   -0.1241   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    1.1674    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350   -0.4138    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -1.3796    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 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>
7720

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
27 0.4
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 8 hydrophobe
1 9 hydrophobe
5 2 3 4 5 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00001E2800000001

> <PUBCHEM_MMFF94_ENERGY>
5.0191

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14706921860979491022
12932764 1 18265626394302406234
14325111 11 18342176622968938922
14390081 3 18341611461017663448
15310529 11 18272930492821464814
23380061 127 18334850607004993594
23402539 116 18410283739867736382
3248919 1 17095536062925250786
5084963 1 18343586243824833154
6333449 129 18341609270262732061

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.75
1.5
0.8
5.18
0.85
-0.02
-0.92
0.36
-1.36
-0.22
-0.06
0.08
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
315.229

> <PUBCHEM_SHAPE_VOLUME>
118.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005612: 2-ETHYL-1-HEXANOL

Structure for CHEM005612: 2-ETHYL-1-HEXANOL