ContaminantDB: Showing structure for CHEM046043: 3-chloro-2,5-dimethylphenol

84650484
  -OEChem-10111914563D

19 19  0     0  0  0  0  0  0999 V2000
    1.5109    2.5492   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -0.1460   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777    0.1468    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -1.2741   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -1.1276   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298    1.1285   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    1.2749    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -0.3267    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    0.3028    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524   -2.0058    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031    2.2672    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    0.1329   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    0.1286    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919   -1.3763   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347    0.3379    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620    1.2217   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -0.5292   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -3.1812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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
  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
M  END
> <PUBCHEM_COMPOUND_CID>
84650484

> <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 0.18
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>
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>
9

> <PUBCHEM_CONFORMER_ID>
050BA9F400000001

> <PUBCHEM_MMFF94_ENERGY>
24.2579

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 18339624681817982787
13380535 76 18052249888995511684
16945 1 18410855434558824581
18185500 45 18267866090439237447
193761 8 17978510067899863014
21040471 1 18050286165312332897
2334 1 18122343755208021005
23402655 69 18123170326814315637
23552423 10 18264485255345071799
241688 4 17762341314291219481
2748010 2 18192998342317736053
29004967 10 18335708178518782435
5084963 1 18131069363405896441

> <PUBCHEM_SHAPE_MULTIPOLES>
201.8
3.27
2.4
0.61
1.3
0.17
0
-0.82
0
-1.16
0
0
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
410.201

> <PUBCHEM_SHAPE_VOLUME>
120.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046043: 3-chloro-2,5-dimethylphenol

Structure for CHEM046043: 3-chloro-2,5-dimethylphenol