ContaminantDB: Showing structure for CHEM043632: 2,4,5,6-Tetrachloroisophthalic acid

235870
  -OEChem-10101915113D

18 18  0     0  0  0  0  0  0999 V2000
    0.0014   -2.7109   -0.0602 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    1.9647   -0.0088 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294    1.9634   -0.0105 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    3.5578    0.0106 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -1.2861    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166   -1.2825    1.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838   -1.3544   -1.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -1.3554   -1.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.2764   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.2760   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.9735   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    1.1188   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    1.1184   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.8160   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733   -1.0120   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734   -1.0120   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628   -1.7797    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648   -1.7752    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
235870

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.09
11 0.18
12 0.18
13 0.18
14 0.18
15 0.63
16 0.63
17 0.5
18 0.5
2 -0.18
3 -0.18
4 -0.18
5 -0.65
6 -0.65
7 -0.57
8 -0.57
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 5 7 15 anion
3 6 8 16 anion
6 9 10 11 12 13 14 rings

> <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>
0003995E00000001

> <PUBCHEM_MMFF94_ENERGY>
54.0103

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.638

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122625230068882029
11206711 2 18335985272481346767
12423570 1 11809066486819049675
12524768 44 18268995460753800646
13140716 1 18410573942202161873
13380535 76 18049717421764462455
13538477 17 18043254531097331650
14817 1 8572987338244953608
16945 1 18410856551050368231
193761 8 18410856559640315789
19868273 325 18410014299389005703
20588541 1 18122065574402765092
20645477 70 18339635767551190711
21501502 16 18410571790444645173
2334 1 18410575119023174565
23388829 49 18197770218397977077
23402539 116 18340482254302917110
23419403 2 17401706134724743764
23526114 1 18411419522515386964
23559900 14 18126850387979588918
241688 4 18410856529575311144
2748010 2 18410852161604172364
58807428 26 16750703648076385490
7364860 26 18126006202728640716
81228 2 18194118508311662128

> <PUBCHEM_SHAPE_MULTIPOLES>
313.27
4.55
3.49
0.85
0
1.86
0.06
-1.25
0
0
-0.03
0
-0.31
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
634.982

> <PUBCHEM_SHAPE_VOLUME>
186.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043632: 2,4,5,6-Tetrachloroisophthalic acid

Structure for CHEM043632: 2,4,5,6-Tetrachloroisophthalic acid