ContaminantDB: Showing structure for CHEM017210: Triethylene glycol diacetate

8098
  -OEChem-10091912173D

34 33  0     0  0  0  0  0  0999 V2000
    1.3835    1.8599   -0.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    1.8587    0.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -0.5827    0.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690   -0.5765   -0.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558   -1.9949   -0.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1552   -1.9956    0.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    3.0281    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    3.0283   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    1.8178    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107    1.8170   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893    0.5531   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    0.5523    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656   -1.7965   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -1.7972    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -2.8856    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118   -2.8863   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376    3.0188    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    3.9231   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374    3.0188   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    3.9229    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    2.6962    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    1.8151    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2689    2.6952   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733    1.8150   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    0.5149    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828    0.5304   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207    0.5174   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835    0.5323    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091   -2.8179    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -3.8580    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -2.8063    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -2.8173   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -3.8589   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -2.8071   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7  8  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
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8098

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.66
14 0.66
15 0.06
16 0.06
2 -0.56
3 -0.43
4 -0.43
5 -0.57
6 -0.57
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 5 acceptor
1 6 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00001FA200000001

> <PUBCHEM_MMFF94_ENERGY>
21.5826

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411420622105999612
117890 22 18413392046370141005
12038231 1 18410290328347685090
14251705 54 18410009982936317066
14251731 5 18410862061492999683
14251757 5 17547871659011100126
14916288 52 18411698759792719076
14940714 1 9342710280155085071
15352361 1 18410854360627116036
17859628 97 17256807793732730865
19930381 70 17904761429490245555
20291156 8 18410294709198112960
20645477 70 17757818306376700493
21354914 83 18410573967998429940
21634736 98 18262524684959075052
4283 87 18125433357165385879
5283384 97 17622151791440319319
9795274 37 18187359917794483834

> <PUBCHEM_SHAPE_MULTIPOLES>
294.06
8.07
4.76
0.72
0
0.07
0
-5.41
0
0
0
0
-0.16
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.807

> <PUBCHEM_SHAPE_VOLUME>
182.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017210: Triethylene glycol diacetate

Structure for CHEM017210: Triethylene glycol diacetate