ContaminantDB: Showing structure for CHEM008372: 4-Bromophenol

7808
  -OEChem-10191922423D

13 13  0     0  0  0  0  0  0999 V2000
   -3.2187    0.0000    0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    0.0000    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    0.0000   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -1.2079   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    1.2080   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313   -1.2080    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313    1.2079    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -2.1521   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    2.1558   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595   -2.1580    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    2.1579    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    0.9202    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7808

> <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 -0.53
3 0.08
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.11
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 2 donor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00001E8000000001

> <PUBCHEM_MMFF94_ENERGY>
16.2285

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410855490551745921
16714656 1 18410857663609908518
16945 1 18410575089063541255
21040471 1 18194683893600983489
23235685 24 18410570695243523125
23402655 69 18195509425909432621
23552423 10 18045228137041686398
2748010 2 18122627424781099229
29004967 10 18334019375950618521
5084963 1 18272652346212098593

> <PUBCHEM_SHAPE_MULTIPOLES>
164.71
3.69
1.35
0.62
1.48
0
0
0
0
-0.12
0
0.09
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
327.053

> <PUBCHEM_SHAPE_VOLUME>
101.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008372: 4-Bromophenol

Structure for CHEM008372: 4-Bromophenol