ContaminantDB: Showing structure for CHEM046076: 4-chloro-2,3,5,6-tetramethylphenol

89028758
  -OEChem-10111914563D

25 25  0     0  0  0  0  0  0999 V2000
   -3.1016   -0.0016   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7856    0.0017    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    1.2083   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718    1.2076   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -1.2085   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -0.0009   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787    2.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819   -2.4978   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    2.5147    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -2.5163    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961    2.8107    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.4239   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    3.3055   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   -3.0037   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -2.3615    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -3.1555    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    2.9304   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295    2.4506    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    3.2367    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7154   -2.7668    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   -2.4870   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109   -3.3505   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190    0.8083    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  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  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 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
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
89028758

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.14
11 0.14
12 0.14
2 -0.53
25 0.45
3 -0.14
4 -0.14
5 -0.14
6 -0.14
7 0.08
8 0.18
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>
12

> <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>
5

> <PUBCHEM_CONFORMER_ID>
054E789600000001

> <PUBCHEM_MMFF94_ENERGY>
41.9758

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410856585483478853
11206711 2 18337393738355268973
12423570 1 18410568491919928465
13140716 1 18266458895859843546
16945 1 18410856563966405383
193761 8 18410855464444228100
20588541 1 18410578387530054199
21040471 1 18266741281580656036
21501502 16 18122345670737087241
2334 1 17978511167221463299
23526114 1 18122626329559183535
23552423 10 18045780345323754150
23559900 14 18270131222923751484
241688 4 17906170655103088345
2748010 2 18122627424738901230
5084963 1 18131350786895838041
528886 8 18267580389156639921
66348 1 18410575067557056257

> <PUBCHEM_SHAPE_MULTIPOLES>
242.95
3.24
3.16
0.61
0
0.72
0
-0.28
0
0
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
498.424

> <PUBCHEM_SHAPE_VOLUME>
143.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046076: 4-chloro-2,3,5,6-tetramethylphenol

Structure for CHEM046076: 4-chloro-2,3,5,6-tetramethylphenol