ContaminantDB: Showing structure for CHEM008415: 2,3,4-Tribromodiphenyl ether

12073148
  -OEChem-10091916413D

23 24  0     0  0  0  0  0  0999 V2000
    1.1381    2.8641   -0.0752 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0882    1.4545    0.8191 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3989   -1.9226    0.5074 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    0.7340   -1.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041    0.1865   -0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248    0.3126   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    0.9799   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -1.1862   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    0.3841    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525   -1.7818   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009   -0.9968    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    0.2002    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803   -0.0070   -1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501   -0.2316    1.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206   -0.4387   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2057   -0.5511    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -1.8101   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8546   -2.8595   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    0.4588    1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979    0.0782   -2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -0.3152    2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1203   -0.6874   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939   -0.8864    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12073148

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
7
5
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.11
10 -0.15
11 0.11
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.11
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.11
4 -0.17
5 0.08
6 0.08
7 0.11
8 -0.15
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
6 5 7 8 9 10 11 rings
6 6 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00B838BC00000002

> <PUBCHEM_MMFF94_ENERGY>
54.1818

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 15213309611831391439
10498660 4 13829865556318615779
10980938 120 18342738541982535772
11471102 22 18408604777132788444
11582403 64 16167141579940907741
11796584 16 16877938279071213498
12236239 1 17561362911100609117
12251169 10 18339364170508136837
12644460 14 18411415129565287418
13134695 92 18408319990783999436
13140716 1 17979630466328633288
13296908 3 17894353271868989431
13693222 15 18412266129536493711
13764800 53 14405197140387417571
13965767 371 16410733716681538307
14252887 29 18333447655864051816
14341114 328 17346606296011468043
14386348 63 17894632552048892131
14739800 52 16271342228623060562
15219456 202 18260263049169252189
15375358 24 17967526887483794839
15527383 91 18270126712284540920
15775835 57 17131839793168769209
16752209 62 15213293175703452889
16945 1 18410298050756619948
17834072 14 18187641392886900657
1813 80 18058182635143922534
19049666 15 17968648307713627413
19050596 39 17775568632784775859
19862831 5 12107786306683404281
200 152 18272362067032446703
20279233 1 17822009826361765011
204376 136 18269272550843124168
20645477 70 18338504266421204406
20739085 24 18341903969839424872
21041028 32 18270399387095230304
22854114 59 18341611542294949016
23184049 59 18343299271384948550
232386 152 15285635564158313241
23557571 272 17095793348482802724
23559900 14 17167863037243477142
26918003 58 18411982442942003539
2748010 2 18267570322349826076
3286 77 18334018297977124119
474 4 17843673611401880624
5104073 3 18411418384528226889
77492 1 17561362902605574685
81228 2 17758968021328937268

> <PUBCHEM_SHAPE_MULTIPOLES>
341.23
8.49
2.2
1.22
2.35
0.96
-0.26
-2.47
-2.47
-2.97
0.03
0.91
-0.05
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.62

> <PUBCHEM_SHAPE_VOLUME>
206.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008415: 2,3,4-Tribromodiphenyl ether

Structure for CHEM008415: 2,3,4-Tribromodiphenyl ether