ContaminantDB: Showing structure for CHEM043695: Octabromodiphenylethane (DPE-Br8)

21584826
  -OEChem-10101915133D

28 29  0     0  0  0  0  0  0999 V2000
    1.7201    2.8186    0.3267 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574   -2.8417   -0.3253 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    2.6824   -0.2061 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0747   -2.6596    0.2403 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6404   -3.0971    0.0478 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996    3.1124   -0.0579 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -0.3130   -0.3500 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5321    0.3555    0.3792 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4239   -0.0022    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158   -0.0401   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -0.0185    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -0.0030   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492    1.1477    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6644   -1.1585   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -1.2633    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130    1.2500   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245    1.0693    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362   -1.0610    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026   -1.3418    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849    1.3474   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -0.1755   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464    0.1919    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634   -0.8750    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    0.8348    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -0.8879   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531    0.8265   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384   -2.1701    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135    2.1481   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21584826

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
14
19
6
17
18
10
12
20
21
5
1
3
13
16
4
15
7
9
8
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 0.14
11 -0.14
12 -0.14
13 0.11
14 0.11
15 -0.15
16 -0.15
17 0.11
18 0.11
19 0.11
2 -0.11
20 0.11
21 0.11
22 0.11
27 0.15
28 0.15
3 -0.11
4 -0.11
5 -0.11
6 -0.11
7 -0.11
8 -0.11
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe
1 7 hydrophobe
1 8 hydrophobe
6 11 13 15 17 19 21 rings
6 12 14 16 18 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
01495BBA00000002

> <PUBCHEM_MMFF94_ENERGY>
68.4012

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.756

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18409729598981558924
11405975 8 18410007693755730322
12107183 9 18050284760889416369
12236239 1 17917713513409027192
12730499 353 18335427902365572034
12788726 201 17560243513890317352
13073987 5 18410854360674563002
13167823 11 18409726261707944154
13533116 47 18342455937075952971
13785724 45 17766001597639614382
14341114 176 18409452488077009217
14420673 8 18266180517629295855
14790565 3 18338519629751414737
14933364 13 18410015437613666569
15042514 8 18337112393161513131
15183329 4 18411418392933401570
15196674 1 18410291427842988385
15250474 111 18270385200623566878
17492 89 18410572911594886659
17844677 252 18410580599438309064
1813 80 16877662357312786084
21033648 29 17631714020142504401
21065198 57 18411134748982349559
21133410 127 17972021798525968589
21133410 171 17117136127905364022
21236236 1 18341331176279988031
21267235 1 18410862065835342322
21279426 13 18195809565768993351
221357 26 18409727344087078044
221490 88 18337112388328151082
23559900 14 18411974784909585873
239999 70 18272375278752996878
3004659 81 18408604743421675730
335352 9 18412544318631134253
34797466 226 18131360725566465684
350125 39 18411420626954900217
3545911 37 18411136935184208104
4073 2 18186806923648997138
4214541 1 18410854356617102253
5104073 3 18410851053528666200
59755656 520 17022903458359871011
77779 3 18409728456414724102
9709674 26 18336829787685354627

> <PUBCHEM_SHAPE_MULTIPOLES>
500.29
16.27
3.79
0.76
0.1
0.01
0
0
0.1
-0.02
0
-0.01
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
946.281

> <PUBCHEM_SHAPE_VOLUME>
312.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043695: Octabromodiphenylethane (DPE-Br8)

Structure for CHEM043695: Octabromodiphenylethane (DPE-Br8)