Bovine Metabolome Database: Showing structure for BMDB0004811 (2,4-Dichlorophenol)

8449
  -OEChem-09032120523D

13 13  0     0  0  0  0  0  0999 V2000
    1.9826   -1.9714    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -0.5520    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    0.9973   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    0.6156    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.7317   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571    1.6017    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -1.0931   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    1.2405   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -0.1070   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228    2.6555    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470   -2.1437   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482    2.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    1.9687    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8449

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000210100000001

> <PUBCHEM_MMFF94_ENERGY>
17.6727

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8822823966793007745
14128692 85 18267592303596586926
161256 15 18411422773947743038
16945 1 18338799030190050789
18185500 45 18341327911176084015
193761 8 18194683670183783684
20645477 70 18411412904788714927
20871998 22 18198912400462788751
21040471 1 17618223248613928001
23235685 24 18264765630810349485
23402655 69 18340188727927373669
23552423 10 18261398780261542438
241688 4 18192432965565530304
2748010 2 18337948974483934437
29004967 10 18334299811555851521
5084963 1 18200589181570088747

> <PUBCHEM_SHAPE_MULTIPOLES>
183.09
3.53
1.9
0.62
1.44
0.03
0
1.08
0
-0.84
0
0.03
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
363.973

> <PUBCHEM_SHAPE_VOLUME>
110.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0004811 (2,4-Dichlorophenol)

Structure for BMDB0004811 (2,4-Dichlorophenol)