ContaminantDB: Showing structure for CHEM046047: 4-chloro-2,5-dimethylphenol

70756
  -OEChem-10111914573D

19 19  0     0  0  0  0  0  0999 V2000
    2.6799   -1.5313    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    1.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257   -0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665    0.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    1.4120    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -1.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    1.5403   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    2.4990    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127   -2.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067   -2.5633   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870   -1.2619    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871   -1.2618   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    1.3251    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    1.3252   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    2.6168   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839    0.7596   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  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  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 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>
70756

> <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 -0.15
7 -0.15
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>
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>
6

> <PUBCHEM_CONFORMER_ID>
0001146400000001

> <PUBCHEM_MMFF94_ENERGY>
24.5276

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14296296723756915302
12897270 3 18194682793978501621
13380535 21 18338530693370683504
14128692 85 18411143506816473998
161256 15 18339934821422406974
16945 1 18194402182369384070
193761 8 18410856563950600612
19973954 147 18410292518796343080
21040471 1 18410856581178195904
21501502 16 18411139142723343854
2334 1 18410575123328340582
23402655 69 18268975618922538239
23552423 10 18333453153195330654
241688 4 18335701611318666576
2748010 2 18410291414973910934
29004967 10 18118406382578379091
5084963 1 18272932730177646754
68250623 7 18410860966313366406

> <PUBCHEM_SHAPE_MULTIPOLES>
201.8
3.67
2.07
0.61
0.07
0
0
-0.49
0
0.32
0
0.03
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
410.119

> <PUBCHEM_SHAPE_VOLUME>
119.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046047: 4-chloro-2,5-dimethylphenol

Structure for CHEM046047: 4-chloro-2,5-dimethylphenol