ContaminantDB: Showing structure for CHEM043637: 2-Hydroxy-3,5,6-trichlorobenzoic acid

94511
  -OEChem-10101915113D

16 16  0     0  0  0  0  0  0999 V2000
    0.8879   -2.6870   -0.0676 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617    2.6523    0.0893 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -2.6983   -0.1001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    2.3981    0.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    0.7535   -1.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -0.4302    0.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    0.0110    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    1.2081    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186   -1.2062   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492    1.1881    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133   -1.2264   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   -0.0292   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    0.0660    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -0.0426   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    2.2635    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914    0.7927   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94511

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.18
11 0.18
12 -0.15
13 0.63
14 0.15
15 0.45
16 0.5
2 -0.18
3 -0.18
4 -0.53
5 -0.65
6 -0.57
7 0.09
8 0.08
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 donor
1 5 acceptor
1 6 acceptor
3 5 6 13 anion
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0001712F00000001

> <PUBCHEM_MMFF94_ENERGY>
37.1946

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.432

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17618781358455490669
10967382 1 17546446674481174291
11206711 2 18337673138931113567
12423570 1 9252071867452222906
13140716 1 18267584800546950131
13380535 76 18196080050103897119
14817 1 18341906194305125661
161256 15 17908427200861189453
16945 1 18411982468431952899
193761 8 18266742389745950695
20511035 2 18126278632293314031
20645477 70 17688305686815794341
20871998 184 18272647999731783278
21040471 1 18267585710610699921
22802520 49 18058752216257940246
2334 1 17907014328835942835
23419403 2 15816968918846626299
23552423 10 18191030001692640990
23559900 14 18128826253471724254
241688 4 15456497004013645201
2748010 2 18340488859318689054
5084963 1 17916033553566927355
66348 1 18049725422966729555
7364860 26 17189528677392212297
81228 2 18412262865498492507

> <PUBCHEM_SHAPE_MULTIPOLES>
255.54
3.61
3.31
0.71
0.3
1.88
0.02
-1.4
-0.15
-1.17
0.16
0.24
-0.08
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
517.215

> <PUBCHEM_SHAPE_VOLUME>
152

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043637: 2-Hydroxy-3,5,6-trichlorobenzoic acid

Structure for CHEM043637: 2-Hydroxy-3,5,6-trichlorobenzoic acid