ContaminantDB: Showing structure for CHEM044678: 6-chlorohexanoic acid

20209
  -OEChem-10101915553D

20 19  0     0  0  0  0  0  0999 V2000
   -4.0980   -1.0206    0.5805 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7381   -0.9304   -0.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452    1.1152    0.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -0.1704   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617    0.4059    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200    0.8789   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -0.6216   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    0.3810   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444   -0.0381    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644   -0.5216   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -1.0413    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    0.7847    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425    1.2684   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    1.2057    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    1.7645   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -1.4539    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415   -1.0093   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695    0.0827   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3554    1.1709   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6248   -0.5396   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  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  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20209

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
2 -0.65
20 0.5
3 -0.57
7 0.06
8 0.29
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 2 3 9 anion
4 4 5 6 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>
00004EF100000001

> <PUBCHEM_MMFF94_ENERGY>
2.2459

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 8358254852039084519
11987891 27 16081359778516350955
12032990 46 18410859845347877799
12932764 1 17458335317118758420
14325111 11 18411135827187997909
177051 138 18261114088475620335
190213 19 18408882936479019237
20645477 70 17916017967552610503
22485316 2 17967527969836749835

> <PUBCHEM_SHAPE_MULTIPOLES>
175.35
7.96
1.09
0.69
0.96
0.03
0.01
1.47
0.57
0.18
0.08
0.18
0.01
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
309.443

> <PUBCHEM_SHAPE_VOLUME>
114.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044678: 6-chlorohexanoic acid

Structure for CHEM044678: 6-chlorohexanoic acid