ContaminantDB: Showing structure for CHEM043600: 2,3,5,6-Tetrabromohydroquinone

75840
  -OEChem-10101915103D

14 14  0     0  0  0  0  0  0999 V2000
   -2.8319    1.7056    0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319   -1.7056   -0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8318    1.7057   -0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -1.7055    0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7616    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7617    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.6975   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -0.6975   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    3.0713    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219   -3.0715    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 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75840

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.11
10 0.11
11 0.11
12 0.11
13 0.45
14 0.45
2 -0.11
3 -0.11
4 -0.11
5 -0.53
6 -0.53
7 0.08
8 0.08
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 donor
1 6 donor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0001284000000001

> <PUBCHEM_MMFF94_ENERGY>
30.9475

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122343471576623177
11206711 2 18265898140930388933
12423570 1 11063282648739607237
13140716 1 18410575041713406392
13380535 21 18410583880756451908
16945 1 18410575088958046214
193761 8 18410575088958046215
20510252 161 18127696143373773048
20588541 1 18049162460175905102
21501502 16 18410856563934756869
2334 1 18410856593999527943
23402539 116 18054499472410679366
23463225 33 18408884023089849426
23526114 1 18410856563934763469
23552423 10 18334014986504701758
23559900 14 18198909115904668278
241688 4 18410575054598373146
2748010 2 18410575084663079030
528886 8 18267297638579975579
53812653 166 18271243936109935137
68250623 7 18410577283686490375

> <PUBCHEM_SHAPE_MULTIPOLES>
258.99
4.4
3.17
0.65
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
488.177

> <PUBCHEM_SHAPE_VOLUME>
169.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043600: 2,3,5,6-Tetrabromohydroquinone

Structure for CHEM043600: 2,3,5,6-Tetrabromohydroquinone