ContaminantDB: Showing structure for CHEM045991: 4,5-dichloro-2-methylphenol

12652107
  -OEChem-10111914543D

16 16  0     0  0  0  0  0  0999 V2000
    2.5925    1.6618   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -1.5735    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -1.4472   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684    0.6665   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413   -0.7282   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667    1.4039    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472    0.7131    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742   -0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961    2.4747    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -2.4897    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465    1.1520    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216    2.4895   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    1.1475   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -2.3957   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12652107

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.18
11 0.15
12 0.15
16 0.45
2 -0.18
3 -0.53
4 -0.14
5 0.08
6 -0.15
7 -0.15
8 0.14
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 donor
6 4 5 6 7 9 10 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>
3

> <PUBCHEM_CONFORMER_ID>
00C10E4B00000001

> <PUBCHEM_MMFF94_ENERGY>
21.7284

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17557974053002123517
13380535 21 18338249222704790392
14325111 11 18410856576899117828
16945 1 18194402182327166564
193761 8 18410573998052203270
19973954 147 18410855464449528848
21040471 1 18410573998052463108
21501502 16 18411418418676798956
2334 1 18410575123328340580
23552423 10 18334014999347425126
241688 4 18335983086284834208
2748010 2 18410293618281584244
5084963 1 17985819346233792249
68250623 7 18411141341778462294

> <PUBCHEM_SHAPE_MULTIPOLES>
203.67
3.8
2.12
0.62
0.16
0.06
0
0.19
0
0.51
0
0.04
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
406.67

> <PUBCHEM_SHAPE_VOLUME>
123.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045991: 4,5-dichloro-2-methylphenol

Structure for CHEM045991: 4,5-dichloro-2-methylphenol