ContaminantDB: Showing structure for CHEM017678: 2,4-Dichlorobenzyl alcohol

15684
  -OEChem-10131908473D

16 16  0     0  0  0  0  0  0999 V2000
   -1.3005    2.3434    0.1005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5820    0.1087   -0.2705 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556   -0.6984   -0.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748   -0.3430    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -0.5355    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167    0.9253    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548   -1.4714    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    1.0653   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233   -1.3314    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815   -0.0630   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503   -1.4379    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319    0.2856    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -2.4665    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985    2.0539   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -2.2196    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208    0.0715   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15684

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.18
13 0.15
14 0.15
15 0.15
16 0.4
2 -0.18
3 -0.68
4 -0.14
5 0.42
6 0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 3 donor
6 4 6 7 8 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>
1

> <PUBCHEM_CONFORMER_ID>
00003D4400000002

> <PUBCHEM_MMFF94_ENERGY>
22.5095

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409452461943169908
12032990 46 18337683030077622850
12897270 3 18410292518770053863
14325111 11 18337958892101399948
16945 1 18409453608810058042
193761 8 17977386036208920162
21040471 1 17833552297355840928
21501502 16 18192992621558538762
23402539 116 18340759412393954870
23402655 69 18266443340432893981
23552423 10 18117563916201086066
2748010 2 18194408783897700414
29004967 10 18335145322954531843
5084963 1 18202568384278316600
528886 8 18410854378044518187
68250623 7 18122908629285990730

> <PUBCHEM_SHAPE_MULTIPOLES>
203.67
4.13
1.89
0.71
1.69
0.81
-0.03
-0.28
-0.64
-0.8
0.08
-0.18
-0.05
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.335

> <PUBCHEM_SHAPE_VOLUME>
123.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017678: 2,4-Dichlorobenzyl alcohol

Structure for CHEM017678: 2,4-Dichlorobenzyl alcohol