ContaminantDB: Showing structure for CHEM009318: Diisopropanolamine

8086
  -OEChem-10181923013D

24 23  0     1  0  0  0  0  0999 V2000
    3.5773   -0.6978   -0.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774   -0.6978    0.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938   -0.6608   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -0.6609    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    0.1803   -0.2969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4606    0.1803    0.2970 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7380    1.0960    0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380    1.0961   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -1.3097    0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -1.3308   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   -1.3014   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -1.3386    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    0.7819   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    0.7736    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755    0.7688    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118    1.5846    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7874    0.5245    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    1.8762    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    1.6338   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450    0.5175   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433    1.8349   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187   -1.2537   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -0.1501    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  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
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 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
M  END
> <PUBCHEM_COMPOUND_CID>
8086

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
16 0.36
2 -0.68
23 0.4
24 0.4
3 -0.9
4 0.27
5 0.27
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00001F9600000001

> <PUBCHEM_MMFF94_ENERGY>
4.1267

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18040434421147794609
12932764 1 18410570690911755974
14325111 11 18410293613981368034
14390081 3 18409724049957801889
20651381 32 18131347497103850504
20765181 27 18410847763546942752

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
6.48
1.08
0.83
0
0.17
0
0.27
0
0
0
0
0.16
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
300.097

> <PUBCHEM_SHAPE_VOLUME>
110.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009318: Diisopropanolamine

Structure for CHEM009318: Diisopropanolamine