ContaminantDB: Showing structure for CHEM008373: 2,3-Dibromophenol

34264
  -OEChem-10091916393D

13 13  0     0  0  0  0  0  0999 V2000
    0.4619   -2.5748   -0.0006 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -0.2256    0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -1.1686    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249   -0.2808    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -0.7003    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    1.0809   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339    0.2421    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318    1.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    2.0232   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582    1.4241   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    2.3557   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338    3.0836   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -0.6813    0.0003 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  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34264

> <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>
000085D800000001

> <PUBCHEM_MMFF94_ENERGY>
20.948

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11892206118482673752
16945 1 18266459793629613060
18185500 45 18338233765122519975
193761 8 17978228253473023431
21040471 1 17978509732860947300
23552423 10 18046635507867571342
241688 4 18411136973780878841
2748010 2 18337666528807866933
5084963 1 18130790104679815794
66348 1 18410289203261153066

> <PUBCHEM_SHAPE_MULTIPOLES>
191.23
2.96
2.53
0.64
1.37
0.97
0
-0.3
0
0.09
0
0.08
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
369.489

> <PUBCHEM_SHAPE_VOLUME>
121.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008373: 2,3-Dibromophenol

Structure for CHEM008373: 2,3-Dibromophenol