ContaminantDB: Showing structure for CHEM011596: Propylene glycol monobutyl ether

3032854
  -OEChem-10091912263D

25 24  0     1  0  0  0  0  0999 V2000
   -0.5429    0.1819    0.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -1.8289    0.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    0.3380    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -0.4339   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -0.2616   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235   -0.4839   -0.2845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9386    0.2514    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562    0.5376    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150    1.6994   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    0.3499    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    1.3868   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408   -0.4277   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -1.4712    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726   -0.2848   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504   -1.2973    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641   -0.4792   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556   -0.2771   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006    0.2317    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133    1.5704   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917    0.5561    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867    0.0898   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505    2.2750    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    1.7612   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158    2.1749    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -2.3898   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3032854

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.68
25 0.4
4 0.28
6 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 donor
1 8 hydrophobe
1 9 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>
002E471600000001

> <PUBCHEM_MMFF94_ENERGY>
1.5303

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.409

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17917712396495990552
12932764 1 17632291319797990710
14325111 11 18412263947846205110
14390081 3 18343018869955032449
190213 19 17385444310599787260
20645464 45 18343590629012920055
20645477 56 18410577275154746989
20645477 70 17131841911173202590
20765181 27 18131624578334331232
23402539 116 18412254061121556055
3248919 1 17530969120027701674

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
7.23
1.33
0.65
5.35
0.08
0.01
-2.27
-0.28
-1.33
0
0.02
-0.01
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
305.885

> <PUBCHEM_SHAPE_VOLUME>
113.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011596: Propylene glycol monobutyl ether

Structure for CHEM011596: Propylene glycol monobutyl ether