ContaminantDB: Showing structure for CHEM046058: 2,6-dichloro-3,4-dimethylphenol

12227056
  -OEChem-10111914563D

19 19  0     0  0  0  0  0  0999 V2000
   -0.3240    2.8478    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -1.5350    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2431    1.3789   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -1.0901    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363    1.1257   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -1.6459    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430    0.5699   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394    0.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   -2.0031   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056   -2.7264    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405    1.6284    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497    1.3352   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366    0.1514    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -1.9002    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276   -1.8072   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -3.0537   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443    2.3048   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  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>
12227056

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
00BA91F000000001

> <PUBCHEM_MMFF94_ENERGY>
28.3164

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18120937467062002901
12423570 1 11458695157818336460
12524768 44 18341618091988200175
16945 1 18266459793534563590
18185500 45 18338799025768359535
193761 8 18338517559508216485
20871998 184 18201154351948002518
21040471 1 18410573980977972037
21501502 16 18410856593999748830
2334 1 18338517555065712038
23552423 10 18261114109950593310
23559900 14 17623290465033808110
241688 4 18410011035213925907
2748010 2 18411698819911841630
5084963 1 17914888734371038617
66348 1 18411981398768967789

> <PUBCHEM_SHAPE_MULTIPOLES>
224.25
3.46
2.77
0.62
1.27
0.84
0
-0.86
0
-0.86
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.637

> <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 CHEM046058: 2,6-dichloro-3,4-dimethylphenol

Structure for CHEM046058: 2,6-dichloro-3,4-dimethylphenol