ContaminantDB: Showing structure for CHEM014959: 2-Ethylhexanoyl chloride

79103
  -OEChem-10091912193D

25 24  0     1  0  0  0  0  0999 V2000
   -1.2531    2.1741   -0.9359 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158    1.1083    1.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -0.4490   -0.3378 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5376   -0.9963    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -0.0832   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558   -1.4037    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662   -0.6037    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656    0.9326    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3244   -0.9582   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    0.2791   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -0.3810   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966   -1.9919   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -1.1190    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    0.9185    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170    0.0293   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910   -1.4931    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -2.4060   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260   -1.6114   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -0.6944    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -0.0092    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797   -1.7067   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259   -0.8415   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265    1.2865    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    0.3606   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761   -0.1413    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  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  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79103

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
23
118
68
8
119
84
99
57
117
103
37
48
79
74
69
120
42
5
73
71
49
67
6
102
88
91
4
53
17
16
25
46
63
11
78
33
95
100
76
97
106
81
32
34
94
75
26
39
82
15
9
108
43
51
104
65
90
29
83
28
62
41
21
38
14
36
3
86
24
96
44
101
52
66
27
56
40
89
13
61
2
92
109
80
7
111
59
105
98
87
10
72
30
47
19
31
70
116
107
22
114
113
60
20
115
85
77
112
93
58
12
45
55
50
64
110
54
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.21
2 -0.57
3 0.06
8 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 9 hydrophobe
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000134FF00000001

> <PUBCHEM_MMFF94_ENERGY>
4.7453

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16443058422066762054
12932764 1 18189909617061714138
13024252 1 16588030099704072771
14325111 11 18410856525907980598
14614273 12 18339080380602095671
15310529 11 16128381419780734430
15775835 57 18335988554126452392
21524375 3 17029650933380952636
23402539 116 18341040904234432942
3248919 1 17702096976857573550
5084963 1 18411419509957194818

> <PUBCHEM_SHAPE_MULTIPOLES>
201.8
5.69
1.78
0.92
5.85
0.94
0.22
-1.11
-0.66
-1.37
-0.27
-0.32
0.31
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
358.625

> <PUBCHEM_SHAPE_VOLUME>
131.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM014959: 2-Ethylhexanoyl chloride

Structure for CHEM014959: 2-Ethylhexanoyl chloride