ContaminantDB: Showing structure for CHEM046021: 2,3,4-trichloro-5-methylphenol

102050464
  -OEChem-10111914563D

16 16  0     0  0  0  0  0  0999 V2000
   -2.6713    1.3409   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1260    2.8342   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    1.1102   -0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3073   -1.8054   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   -0.9465    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -1.6922    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    0.4473    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -1.0443    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535    1.0952    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    0.3494    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366   -1.6888   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -2.7790   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206   -1.4463    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185   -1.4474   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870   -2.7743    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -2.7464   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102050464

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.18
11 0.14
12 0.15
16 0.45
2 -0.18
3 -0.18
4 -0.53
5 -0.14
6 -0.15
7 0.18
8 0.08
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 donor
6 5 6 7 8 9 10 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>
3

> <PUBCHEM_CONFORMER_ID>
06152AA000000001

> <PUBCHEM_MMFF94_ENERGY>
27.1946

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338797788844184517
11206711 2 18265334091401899933
12423570 1 17486225696620122086
12524768 44 18269561550227796287
13380535 21 18338811051645126821
16945 1 18194402427151001351
193761 8 18410573967982137957
21040471 1 18410573976572169985
21501502 16 18410571781880889443
2334 1 18410575106159209283
23402655 69 18341034278070001623
23526114 1 18411702092824711734
23552423 10 18333453131657353038
241688 4 18410292467251506603
2748010 2 18411983550479011455
5084963 1 17770790305210137944
528886 8 18411413994876431896
53812653 166 18343017838962655496
66348 1 18411981360072161537

> <PUBCHEM_SHAPE_MULTIPOLES>
226.11
3.58
2.75
0.62
0.04
0.86
0
-0.19
0
-0.05
0
0.01
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.628

> <PUBCHEM_SHAPE_VOLUME>
138.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046021: 2,3,4-trichloro-5-methylphenol

Structure for CHEM046021: 2,3,4-trichloro-5-methylphenol