ContaminantDB: Showing structure for CHEM008378: 2,3,4-Tribromophenol

32928
  -OEChem-10091916413D

13 13  0     0  0  0  0  0  0999 V2000
    1.9022    2.1620   -0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    2.4026    0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812   -0.4873   -0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7658   -0.7619    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -0.6342   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    0.6127   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -1.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770   -0.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -1.7178    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -2.7741    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -2.6392    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    0.1294    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32928

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.11
10 -0.15
11 0.15
12 0.15
13 0.45
2 -0.11
3 -0.11
4 -0.53
5 0.08
6 0.11
7 0.11
8 -0.15
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 donor
6 5 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>
3

> <PUBCHEM_CONFORMER_ID>
000080A000000001

> <PUBCHEM_MMFF94_ENERGY>
24.6491

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337395928804173805
12423570 1 12398877547729539512
13380535 76 18122619719641529098
161256 15 18411422829655944653
16945 1 18410575067552067335
193761 8 18338516335347864417
21040471 1 18050568744111209542
2334 1 18050286169670642695
23552423 10 18407759244005934207
241688 4 17906736895028053002
2748010 2 18122631809932444775
5084963 1 18130787836894853043
528886 8 18123466339315825673
66348 1 18194396702007185517

> <PUBCHEM_SHAPE_MULTIPOLES>
217.75
3.73
2.68
0.65
1.14
1.09
0
0.2
0
-0.42
0
0.05
0.07
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
411.3

> <PUBCHEM_SHAPE_VOLUME>
141.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008378: 2,3,4-Tribromophenol

Structure for CHEM008378: 2,3,4-Tribromophenol