ContaminantDB: Showing structure for CHEM020594: 1,2-dibromo(phenyl)ethane

7145
  -OEChem-10091914583D

18 18  0     1  0  0  0  0  0999 V2000
    1.8104    2.2949    0.6177 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -2.1378   -0.6973 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4638    0.5755   -0.2859 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0158    0.2532   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    0.7199   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -0.5144    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656   -0.4459    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619    0.4190   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687   -0.8156    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6923   -0.3488    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937    0.7719   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870    1.3197   -1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -0.8787    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963   -0.1207    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.6609    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9812    0.7828   -1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050   -1.4091    1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468   -0.5821    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  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
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7145

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
5
4
10
8
11
3
6
7
2
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 -0.15
12 0.15
13 0.15
16 0.15
17 0.15
18 0.15
2 -0.23
3 0.37
4 -0.14
5 -0.15
6 -0.15
7 0.23
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 2 hydrophobe
6 4 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001BE900000001

> <PUBCHEM_MMFF94_ENERGY>
22.9734

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17386563720932566433
12326174 3 17988657323563889348
12423570 1 14468596049769404024
12524768 44 18187926226406581069
12932764 1 18270409402700105517
15219456 202 18261387905536373672
15310529 11 17917710253365377641
16945 1 18342458157484250620
18380122 1 18044096992916173169
20201158 50 18334857169493820046
20379382 53 18269015200423356696
20645464 45 18041547152416044969
20711978 78 18413109484945922644
20711985 344 17619914955112630058
20871998 184 17540541639688514011
21040471 1 17096068209098899117
21061003 4 18342743966584200898
23211744 41 18043518619798560480
2748010 2 17894912970648186207
29004967 10 18342737395009866370
369184 2 18272932769095895017
5084963 1 17821728334025889045
81228 2 17692815883275074040

> <PUBCHEM_SHAPE_MULTIPOLES>
217.68
4.01
2.07
1.15
0.58
0.34
-0.01
-0.9
0.12
-2.32
-0.03
0.43
-0.05
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
413.176

> <PUBCHEM_SHAPE_VOLUME>
137.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020594: 1,2-dibromo(phenyl)ethane

Structure for CHEM020594: 1,2-dibromo(phenyl)ethane