ContaminantDB: Showing structure for CHEM008375: 2,5-Dibromophenol

34177
  -OEChem-10091916393D

13 13  0     0  0  0  0  0  0999 V2000
   -3.0601    0.7626    0.0010 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4364   -0.2481    0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034   -1.9408   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -0.8538    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917    0.4442   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -1.0602    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673    0.0313    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230    1.5356   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    1.3292   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -2.0758    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032    2.5540   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    2.1905   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -1.6262   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  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  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34177

> <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 -0.53
4 0.08
5 0.11
6 -0.15
7 0.11
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 hydrophobe
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>
0000858100000001

> <PUBCHEM_MMFF94_ENERGY>
17.7735

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 76 18340767052771833902
14325111 11 18338516335316137953
14993402 34 18409728426445106613
15310529 11 16588300540815016808
16945 1 18410573955181788004
193761 8 18050286169617817221
20871998 184 18201441419093328462
21040471 1 18410856555540189477
23235685 24 18340481175463992844
23402655 69 18051394190520676509
23552423 10 18116152358203658500
2748010 2 18267302225652611332
528886 8 18411695465536952817
68250623 7 18191313890482903588

> <PUBCHEM_SHAPE_MULTIPOLES>
191.23
4.41
1.66
0.64
1.1
0.32
0
-0.32
0
-0.49
0
0.02
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
369.063

> <PUBCHEM_SHAPE_VOLUME>
121.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008375: 2,5-Dibromophenol

Structure for CHEM008375: 2,5-Dibromophenol