ContaminantDB: Showing structure for CHEM046068: 4-chloro-2,3,5-trimethylphenol

246772
  -OEChem-10111914563D

22 22  0     0  0  0  0  0  0999 V2000
   -2.7022    1.2504    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -1.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    1.1221    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -0.9865    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882    0.4084    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.9539    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -1.6676    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113    2.6197   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    1.1965   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -1.7930   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757   -2.7547    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974    2.9958   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191    3.0662    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    3.0168    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.1679   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663    1.3514    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983    0.6733   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229   -1.5795    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223   -1.5796   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -2.8695   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302   -1.0901    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  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>
246772

> <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 0.18
7 0.08
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>
9

> <PUBCHEM_CONFORMER_ID>
0003C3F400000001

> <PUBCHEM_MMFF94_ENERGY>
34.3837

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18265335203803710845
12524768 44 18341619157155900855
13380535 21 18338530689086135821
16945 1 18122344579683583718
18185500 45 18411138077571493422
193761 8 18410575114780649477
21040471 1 18410573985156907781
21501502 16 18410291423622004047
2334 1 18410575119038842915
23402655 69 18341315770216103415
23552423 10 18261114075553938158
23559900 14 18270690775573482622
241688 4 18410293583916623315
2748010 2 18411700988865018911
5084963 1 17770511037867696945
528886 8 18411413994855313392
53812653 166 18271241737086595161
66348 1 18411699902317446637

> <PUBCHEM_SHAPE_MULTIPOLES>
222.38
3.41
2.58
0.61
0.29
0.53
0
-0.27
0
0.13
0
0.03
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
454.236

> <PUBCHEM_SHAPE_VOLUME>
132

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046068: 4-chloro-2,3,5-trimethylphenol

Structure for CHEM046068: 4-chloro-2,3,5-trimethylphenol