ContaminantDB: Showing structure for CHEM008376: 2,6-Dibromophenol

11847
  -OEChem-09042104183D

13 13  0     0  0  0  0  0  0999 V2000
    2.8721    0.9429    0.0008 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8722    0.9421    0.0007 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.0967   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    0.7314   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    0.0343   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    0.0333   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -1.3606   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -2.0586    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399   -1.9208    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386   -1.9226    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -3.1447    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235    2.4047   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  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  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  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>
11847

> <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 0.11
7 -0.15
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>
2

> <PUBCHEM_CONFORMER_ID>
00002E4700000001

> <PUBCHEM_MMFF94_ENERGY>
18.8993

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 76 18410851066376871330
16945 1 18410856559639861028
21040471 1 18410575110480446406
23235685 24 18410851066376845348
23402655 69 18268696248422014093
23552423 10 17976542710937901141
241688 4 16897646784195871874
2748010 2 18411145735493225894
29004967 10 18191032205300683027
528886 8 18411414016340666912
53812653 166 18342736351132542065

> <PUBCHEM_SHAPE_MULTIPOLES>
191.23
3.55
2.14
0.64
0
0.44
0
-1.77
0
0
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
369.608

> <PUBCHEM_SHAPE_VOLUME>
121.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008376: 2,6-Dibromophenol

Structure for CHEM008376: 2,6-Dibromophenol