ContaminantDB: Showing structure for CHEM000040: 1,2-Dibromo-3-chloropropane

7280
  -OEChem-10201908113D

11 10  0     1  0  0  0  0  0999 V2000
    1.7924   -1.5010    0.1523 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947    0.1027   -0.0494 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    1.8277    0.5911 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -0.5810   -0.4633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9351   -0.7173    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096    0.8689   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140   -1.1091   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781   -1.7677    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940   -0.2464    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    1.4002   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    0.9000   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7280

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
3
11
16
17
18
5
8
12
15
14
4
10
6
9
1
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.23
2 -0.23
3 -0.29
4 0.23
5 0.23
6 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
1 2 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00001C7000000002

> <PUBCHEM_MMFF94_ENERGY>
6.5353

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18127139790547614021
21040471 1 17904772424236686484
23552449 1 17836640821423568026
23552449 11 18411976953567578227
24536 1 17459475644142592655
29004967 10 18338797793102572875
5084963 1 17622188057457642845
5943 1 12158755710272091862

> <PUBCHEM_SHAPE_MULTIPOLES>
137.23
2.96
1.88
0.91
1.86
0.81
0.03
-0.89
-0.17
-1.17
-0.31
-0.05
0.12
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
207.889

> <PUBCHEM_SHAPE_VOLUME>
102.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM000040: 1,2-Dibromo-3-chloropropane

Structure for CHEM000040: 1,2-Dibromo-3-chloropropane