ContaminantDB: Showing structure for CHEM046060: 3-chloro-2,4,6-trimethylphenol

12420240
  -OEChem-10111914573D

22 22  0     0  0  0  0  0  0999 V2000
   -2.7808    1.0774    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    1.3064    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665    1.1313   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -0.8564    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012   -1.0517   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    0.5339    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140    0.3385   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -1.6493    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604    2.6257   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471   -1.5148   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -1.9410   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -2.7330    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    3.0124   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    3.0137    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730    3.0665    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -1.2246    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677   -2.6072    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111   -1.2280   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100   -1.7684    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109   -1.7675   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272   -3.0015   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256    2.1932   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 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
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12420240

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.14
11 0.14
12 0.15
2 -0.53
22 0.45
3 -0.14
4 -0.14
5 -0.14
6 0.08
7 0.18
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>
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>
00BD849000000001

> <PUBCHEM_MMFF94_ENERGY>
32.156

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18193277626982523405
12423570 1 8259868159357534723
12524768 44 18341618074824187727
16945 1 18194682566371764454
18185500 45 18338800120953403983
193761 8 18338797930646677061
20588541 1 18197783189204459767
21040471 1 18410573985225466561
21501502 16 18410292540287166239
2334 1 18338516446953600163
23402655 69 17546145426061479477
23552423 10 18261114101328997206
23559900 14 18270405984834845390
241688 4 18410011026613461290
2748010 2 18411699906543848774
5084963 1 17842831123153254481
528886 8 18411695448394071867
53812653 166 18271241754271732617
66348 1 18411699919534174125

> <PUBCHEM_SHAPE_MULTIPOLES>
222.38
3.44
2.6
0.61
0.2
0.51
0
-0.61
0
-0.5
0
-0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.951

> <PUBCHEM_SHAPE_VOLUME>
133.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046060: 3-chloro-2,4,6-trimethylphenol

Structure for CHEM046060: 3-chloro-2,4,6-trimethylphenol