ContaminantDB: Showing structure for CHEM044068: 1,2-dibromo-3-ethylbenzene

21651173
  -OEChem-10101915283D

18 18  0     0  0  0  0  0  0999 V2000
   -0.1955    2.5077   -0.2526 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9878    1.3136    0.2426 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765   -0.2636   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    0.1789   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.6390   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -1.6351   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331    0.3954    0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783    0.1699    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -2.1041    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -1.2016    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584    1.0676   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229   -0.5916   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -2.3526   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -0.5231    1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662    0.6982    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636    1.1746    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509   -3.1720    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -1.5895    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  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
  7 16  1  0  0  0  0
  8 10  2  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>
21651173

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.11
10 -0.15
13 0.15
17 0.15
18 0.15
2 -0.11
3 -0.14
4 0.14
5 0.11
6 -0.15
8 0.11
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 hydrophobe
1 7 hydrophobe
6 3 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
014A5EE500000002

> <PUBCHEM_MMFF94_ENERGY>
23.6515

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408888434121599609
12423570 1 11273458702904447167
12524768 44 18412544297230293494
161256 15 18268437823648258516
16945 1 18267015051259749030
193761 8 17978224959454802956
21040471 1 18338514261047296678
23235685 24 18411132580118999016
23552423 10 18119528738978881926
241688 4 17330270572326191362
2748010 2 18410858801802986118
29004967 10 18188496770031032307
5084963 1 17987224530615472210
528862 383 18334289864126744355
528886 8 18339355370209883224
53812653 166 18270116949718538040
63268167 104 18342451534945516529
66348 1 17544473510570759292

> <PUBCHEM_SHAPE_MULTIPOLES>
217.68
3.74
2.48
0.76
0.14
0.22
-0.05
1.21
-0.78
-0.52
0.15
0.21
0.1
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
417.379

> <PUBCHEM_SHAPE_VOLUME>
135.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044068: 1,2-dibromo-3-ethylbenzene

Structure for CHEM044068: 1,2-dibromo-3-ethylbenzene