ContaminantDB: Showing structure for CHEM045994: 2,4-dichloro-6-methylphenol

15292
  -OEChem-10111914553D

16 16  0     0  0  0  0  0  0999 V2000
   -1.4531    2.6059    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    0.2099    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917   -0.2013    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306   -0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -1.1595   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170    1.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906   -2.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526    0.0932   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747    1.2511   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -2.0607   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -2.7421    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -2.7420   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -3.4050   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    2.2274   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784   -1.1272    0.0002 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  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  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 10  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15292

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 -0.15
11 0.15
15 0.15
16 0.45
2 -0.18
3 -0.53
4 -0.14
5 0.08
6 -0.15
7 0.18
8 0.14
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00003BBC00000001

> <PUBCHEM_MMFF94_ENERGY>
22.2442

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18341338790781873478
13380535 76 18048310046691011617
16945 1 18410856581341446886
18185500 45 18193558006531589478
193761 8 17906453225502304391
20871998 184 18200880702660044590
21040471 1 18338797789071037828
2334 1 17834394897014315392
23402655 69 18195789792726610621
23552423 10 17976261231450205214
23559900 14 18128262195538176790
2748010 2 18194125105481337222
5084963 1 18131069298991917024

> <PUBCHEM_SHAPE_MULTIPOLES>
203.67
3.27
2.64
0.62
2.37
0.36
0
-0.88
0
-1.64
0
0.03
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
406.81

> <PUBCHEM_SHAPE_VOLUME>
123.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045994: 2,4-dichloro-6-methylphenol

Structure for CHEM045994: 2,4-dichloro-6-methylphenol