ContaminantDB: Showing structure for CHEM046042: 4,5-dichloro-2,3-dimethylphenol

10487942
  -OEChem-10111914563D

19 19  0     0  0  0  0  0  0999 V2000
   -2.5813    1.4672    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -1.7401   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -1.7907   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    0.3646    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043    1.1282   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -1.0281    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407    0.4989   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    1.0289    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125    2.6223   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507   -1.6574    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -0.8939   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    1.9892   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564    1.1872    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    0.4412   -0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896    2.9867   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    3.1318    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    2.9658    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -2.7441    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583   -1.2999    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10487942

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 -0.15
11 0.18
18 0.15
19 0.45
2 -0.18
3 -0.53
4 -0.14
5 -0.14
6 0.08
7 0.18
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 donor
6 4 5 6 7 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00A0088600000001

> <PUBCHEM_MMFF94_ENERGY>
32.8356

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18265335182334155613
12423570 1 11079450301564320105
12524768 44 18269560442120933183
13380535 21 18339092518031909389
16945 1 18194683897837993479
193761 8 18410575084715884901
21040471 1 18410575067530883872
21501502 16 18410011026660992179
2334 1 18410856576846207907
23402655 69 18341315748735959685
23552423 10 18261114062632106494
241688 4 18410010992248402699
2748010 2 18411982446667135143
5084963 1 17842567510929716625
528886 8 18339356375058105224
53812653 166 18343299309654967864
66348 1 18411698785625949685

> <PUBCHEM_SHAPE_MULTIPOLES>
224.25
3.55
2.63
0.62
0.65
0.59
0
-0.51
0
0.11
0
0.04
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.798

> <PUBCHEM_SHAPE_VOLUME>
135.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046042: 4,5-dichloro-2,3-dimethylphenol

Structure for CHEM046042: 4,5-dichloro-2,3-dimethylphenol