ContaminantDB: Showing structure for CHEM006619: METHYL HEXYL ETHER

78484
  -OEChem-09042104363D

24 23  0     0  0  0  0  0  0999 V2000
    3.0682    0.4892    0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -0.4396    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824    0.3532    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    0.4452    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290   -0.5324    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491   -0.3859   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006    0.2994   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938   -0.2290   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489   -1.0880   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -1.0996    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015    1.0168    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060    0.9984   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755    1.0843    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    1.1273   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025   -1.2241   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427   -1.1390    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867   -1.0534    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785   -0.9921   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2802   -0.3517   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711    0.9843    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302    0.8905   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837   -0.8927    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160    0.4912   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643   -0.8063   -0.9591 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  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  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 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78484

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
6 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0001329400000001

> <PUBCHEM_MMFF94_ENERGY>
3.2419

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575088963320961
14325111 11 18410575089148060715
17834076 25 17240203226890911599
190213 19 17275388711249705166
20645477 70 18200313204199418791
20719005 15 18410856563955927331
22485316 2 18343579646549610926
23402539 116 17346593058990787789
42788 4 18410575088984484940
5460574 1 9223232944338914355

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
8.69
0.77
0.61
0.67
0.02
0
-0.07
0.14
-0.08
0
-0.04
0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
273.049

> <PUBCHEM_SHAPE_VOLUME>
107.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006619: METHYL HEXYL ETHER

Structure for CHEM006619: METHYL HEXYL ETHER