ContaminantDB: Showing structure for CHEM008418: 2,4',5-Tribromodiphenyl ether

15509891
  -OEChem-10091916413D

23 24  0     0  0  0  0  0  0999 V2000
   -1.9225   -3.1509    0.3463 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630    3.3358   -0.1667 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2275    0.9521    0.9982 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108   -1.0169   -1.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -0.4732   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921   -0.5734   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -1.2790    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.8940   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094   -0.4353    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073   -0.2563   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    1.4722   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120   -0.7006    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182    0.6750    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418    0.0202    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    0.1990   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571    0.3373    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    1.5127   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -0.6913    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -0.3615   -2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512   -1.3063    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126    1.1099    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963    0.1186    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    0.4417   -1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 16  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  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15509891

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
5
4
6
3
1

> <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 0.11
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 -0.15

> <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 11 12 13 rings
6 6 9 10 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>
00ECA98300000002

> <PUBCHEM_MMFF94_ENERGY>
48.1663

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18199467658283030009
10608611 8 18272091556542967556
11132069 177 18409737278441113023
12173636 292 18337110060329165733
12251169 10 18260266369105008412
12500047 106 18338797819025169118
12507560 40 18411134693612095806
13140716 1 18119536680795496403
13538477 17 18113903805148151591
13583140 156 17987216972180062986
13675066 3 18201999954505943990
13764800 53 18341056211777275009
13965767 371 17464257123537956485
14178342 30 18333733533050722606
14289901 80 18261673774559806682
14787075 74 16599027689614191086
15219456 202 17917998273909203326
16945 1 18408891754268560519
1741750 31 18337954459294535705
18186145 218 17203335494231773678
18219364 16 16988564666484160354
19049666 15 18058182621584027342
19862831 5 13183017423646960288
200 152 15936400186769148827
20510252 161 18341338795098147817
20645477 56 18272654553862185992
20645477 70 16630254623703378318
20871999 31 9295297157364739058
21524375 3 17981884147279543253
21650355 55 18264208196038164963
231179 274 17703785925596939968
23402539 116 18341324600442510479
23402655 69 14692579788277694752
23493267 7 18341892961626982706
23557571 272 18271536363733077556
23559900 14 18268166295916338046
25 1 16630528431941892934
27216 239 17988357173668254137
2748010 2 18047489833019022287
7097593 13 17968367940917587602
77492 1 17458351874275914870
81228 2 18340774861655517035
84936 182 17549258134583420313
90316 7 17531246102194763125

> <PUBCHEM_SHAPE_MULTIPOLES>
341.23
8.27
2.78
1.22
8.61
0.41
-0.11
3.45
2.46
-4.42
0.15
0.92
-0.06
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.935

> <PUBCHEM_SHAPE_VOLUME>
207.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008418: 2,4',5-Tribromodiphenyl ether

Structure for CHEM008418: 2,4',5-Tribromodiphenyl ether