ContaminantDB: Showing structure for CHEM046009: 2,3,5,6-tetrachloro-4-methylphenol

13356867
  -OEChem-10111914543D

16 16  0     0  0  0  0  0  0999 V2000
   -2.7007    1.5774    0.0021 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6995    1.5793    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6920   -1.6077    0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908   -1.6097   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -2.7705   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.3858   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    0.6881   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    0.6886   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -1.4039   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -0.7063   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -0.7068   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    2.8859   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    3.2600    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559    3.3139   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583    3.3131   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -3.0786   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13356867

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.18
11 0.18
12 0.14
16 0.45
2 -0.18
3 -0.18
4 -0.18
5 -0.53
6 -0.14
7 0.18
8 0.18
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 5 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00CBCF4300000001

> <PUBCHEM_MMFF94_ENERGY>
32.9278

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194683657282856169
11206711 2 18265616670217003581
12423570 1 11565668233143188648
13140716 1 18410573942201778632
16945 1 18122344571072439685
193761 8 18410573989446463909
20588541 1 18121502624417714702
21040471 1 18410855507526016708
21501502 16 18410856563940044613
2334 1 18410855494487906660
23526114 1 18410855464428410453
23552423 10 18334014986446660022
23559900 14 18198910211163552806
241688 4 18410575054598314690
2748010 2 18410856559639802668
528886 8 18339074874306238097
53812653 166 18271242836608869857
66348 1 18410856542459959364

> <PUBCHEM_SHAPE_MULTIPOLES>
248.56
3.73
3.16
0.62
0
0.24
0
-0.21
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
487.12

> <PUBCHEM_SHAPE_VOLUME>
154.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046009: 2,3,5,6-tetrachloro-4-methylphenol

Structure for CHEM046009: 2,3,5,6-tetrachloro-4-methylphenol