ContaminantDB: Showing structure for CHEM042786: 1,2,4,5-Tetrabromo-3,6-dimethylbenzene

31952
  -OEChem-10101914443D

18 18  0     0  0  0  0  0  0999 V2000
   -2.8405    1.6977    0.0008 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414   -1.6964   -0.0010 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8413    1.6964   -0.0015 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   -1.6976    0.0005 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.3949    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.3950   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    0.6977   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -0.6972   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    0.6972    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.6977    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.8958    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -2.8960    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    3.2714    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    3.3313   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487    3.3330   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067   -3.2725   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494   -3.3331    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -3.3304    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31952

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.11
10 0.11
11 0.14
12 0.14
2 -0.11
3 -0.11
4 -0.11
5 -0.14
6 -0.14
7 0.11
8 0.11
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
6 5 6 7 8 9 10 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>
1

> <PUBCHEM_CONFORMER_ID>
00007CD000000001

> <PUBCHEM_MMFF94_ENERGY>
46.4656

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122624942253098277
11206711 2 18265616670232840805
13140716 1 18410855417178489272
13380535 21 18410865355733162564
16945 1 18042972153813440021
193761 8 18410575084663078919
20510252 161 18127696139047137744
20588541 1 18121501529195805470
21501502 16 18410856563934756871
2334 1 18410855494487900167
23402539 116 18054780943102965726
23526114 1 18410573989451693245
23552423 10 18334296461460300430
23559900 14 18198909115904668262
241688 4 18410573955086738882
2748010 2 18410575084663079015
53812653 166 18270962461127969209

> <PUBCHEM_SHAPE_MULTIPOLES>
270.72
4.27
3.51
0.66
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.366

> <PUBCHEM_SHAPE_VOLUME>
171.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042786: 1,2,4,5-Tetrabromo-3,6-dimethylbenzene

Structure for CHEM042786: 1,2,4,5-Tetrabromo-3,6-dimethylbenzene