ContaminantDB: Showing structure for CHEM044993: ethyl 2-ethoxy-4-carboxymethylbenzoate

10131212
  -OEChem-10101916053D

34 34  0     0  0  0  0  0  0999 V2000
   -0.6772    2.1371   -0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323   -1.2633    0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205    0.7297   -0.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288   -0.7319    0.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225   -0.5115    1.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -0.4413   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    0.9046   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728   -0.2539   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    0.8109   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286   -1.5997   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890   -0.5419   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -1.5060   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241   -0.1787   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    2.9877    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831   -0.5900    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555   -1.3007    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    3.9068    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6364   -2.5576    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    1.7122   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -2.5810   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    0.3154   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   -1.4456   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -2.4276   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519    2.4014    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662    3.5801    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840   -0.4188    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7299   -1.3022   -0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106    4.5832    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416    4.5026    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    3.3262    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7197   -2.6187    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2969   -3.4477    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543   -2.5789    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778   -0.7624    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10131212

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
24
20
19
18
32
30
28
6
5
8
31
27
26
21
25
10
9
16
22
4
14
17
7
3
15
11
33
23
29
12
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 0.2
12 -0.15
13 0.63
14 0.28
15 0.66
16 0.28
19 0.15
2 -0.43
20 0.15
23 0.15
3 -0.57
34 0.5
4 -0.65
5 -0.57
6 -0.14
7 0.08
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 15 anion
6 6 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
009A970C00000001

> <PUBCHEM_MMFF94_ENERGY>
44.9821

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.511

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18335136505523861999
108231 29 18336833094894126707
11796584 16 17167856487334481235
12532896 13 17693099565554141253
12553582 1 18270970153641107103
12596602 18 17822837737791471640
12633257 1 18265916790221882603
12788726 201 18336562572215668864
12824470 246 17603857897221172283
13140716 1 18339643442071614156
14178342 30 18193280689378555614
14252887 29 18131084730752000215
14420673 8 17619059535526169842
14787075 74 18115028640103551834
16945 1 18340775840358967068
18222031 100 18271530900339686839
200 152 15936408914691223118
20028762 73 18056203707325242383
20510252 161 18271803476397010128
21041028 32 18341338880918476137
2297311 6 18341061752722846166
23402539 116 18201427086792723695
23419403 2 18190999370007303813
23557571 272 18269006309962360831
23558518 356 18051696538072340687
23559900 14 17532367776433703279
23845131 108 17477219232306735041
2748010 2 18341321284231814485
31174 14 18050292763072819341
316301 35 17462858906078670787
3286 77 18191594253659411055
7364860 26 17981617270854467061
76465 3 18041277798301682995
81228 2 18196100945215030221

> <PUBCHEM_SHAPE_MULTIPOLES>
341.08
8.16
3.31
1.11
2.29
4.34
0.26
-6.79
3.29
-3.21
1.18
0.24
-0.1
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
698.78

> <PUBCHEM_SHAPE_VOLUME>
197.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044993: ethyl 2-ethoxy-4-carboxymethylbenzoate

Structure for CHEM044993: ethyl 2-ethoxy-4-carboxymethylbenzoate