ContaminantDB: Showing structure for CHEM046030: 3-chloro-2,6-dimethylphenol

13388213
  -OEChem-10111914563D

19 19  0     0  0  0  0  0  0999 V2000
   -3.0893    0.5471    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -1.9131   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -0.7195   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    0.4743    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -0.7290    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638    0.4931   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    1.6869    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583    1.6963   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129   -2.0217    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188    0.4856   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    2.6333    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805    2.6498   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -2.4917    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -1.9414   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989   -2.7016   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -0.0134   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    1.5045    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -0.0256    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -2.6466    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13388213

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.14
11 0.15
12 0.15
19 0.45
2 -0.53
3 -0.14
4 -0.14
5 0.08
6 0.18
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 donor
6 3 4 5 6 7 8 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>
00CC49B500000001

> <PUBCHEM_MMFF94_ENERGY>
27.4032

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18193276527312646583
12423570 1 17342110530071980118
13380535 76 18411132537079811159
16945 1 18410573989462515525
18185500 45 18410572920010117750
193761 8 17690279734571405573
20588541 1 18410858754373424077
21040471 1 18410855442974867749
23235685 24 18410849962586165485
2334 1 17978228592749325893
23402655 69 18195790905165416213
23552423 10 18044655544960343748
23559900 14 18343028826686523436
241688 4 17833834871765019304
2748010 2 18122624126204316716
5084963 1 17841986694007334971
528886 8 18411414042126301440
53812653 166 18342735247320704720

> <PUBCHEM_SHAPE_MULTIPOLES>
201.8
3.48
2.08
0.61
0.19
0.57
0
-0.45
0
0.23
0
0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
411.009

> <PUBCHEM_SHAPE_VOLUME>
120.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046030: 3-chloro-2,6-dimethylphenol

Structure for CHEM046030: 3-chloro-2,6-dimethylphenol