ContaminantDB: Showing structure for CHEM008431: 2,3,7,8-Tetrabromodibenzo-p-dioxin

39729
  -OEChem-10091916423D

22 24  0     0  0  0  0  0  0999 V2000
    5.1697    1.7306    0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1698   -1.7308    0.0013 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695    1.7313    0.0006 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695   -1.7314    0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.4269   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.4268   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    0.6971   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -0.6971   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617    0.6970   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -0.6970   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668    1.3985   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668   -1.3984   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668    1.3984    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669   -1.3985   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734    0.6980   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734   -0.6980   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    0.6980    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518    2.4859   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518   -2.4858   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518    2.4858    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -2.4858   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39729

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00009B3100000001

> <PUBCHEM_MMFF94_ENERGY>
51.143

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.749

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18334010575937493629
10608611 8 18410853261105276516
11471102 20 18411416207206517476
11806522 49 18336827588767041871
12032990 46 18410857663446482083
12107183 9 17906170646497329873
12236239 1 18410573985151451140
12403259 226 18410568491888922660
12507560 40 18411138056091336719
13073987 5 18410574002341876539
13140716 1 18410573942201778513
13167823 11 18410571786128520386
13288520 33 18411983524714664294
14341114 176 18408611365754850563
15196674 1 18410575084663078912
15536298 74 18413107260558993026
17804303 29 18411984641390044588
17834072 33 18341612637453639286
1813 80 17094959948728217316
18186145 218 17894344467054202782
200 152 18130785672553095535
20645477 70 18413390921711455102
21236236 1 18412544319517357135
21267235 1 18410864260516651490
21279426 13 18338516343868883295
21452121 103 18342447176144529208
221490 88 18336272322626300674
23402539 116 18342170047136580239
23402655 69 18342736316772777605
23557571 272 18200885062004019951
23559900 14 18341327808592819042
2871803 45 18260542346792962771
3004659 81 18334860485756906534
335352 9 18338797797370757565
34797466 226 17417259865335382852
34934 24 18410851066376643968
350125 39 18409730617543163164
3545911 37 18410857706971174484
4073 2 18113624520552014810
4214541 1 18410855443412561733
474 4 17532095067390363356
5104073 3 18410856559639790488
559249 180 18337386041784657443
633830 44 17821447967182311370
69090 78 18413385423857572687
77779 3 18410857659151417349
9709674 26 18336833081819522202

> <PUBCHEM_SHAPE_MULTIPOLES>
382.46
12.3
2.26
0.64
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
790.23

> <PUBCHEM_SHAPE_VOLUME>
230.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008431: 2,3,7,8-Tetrabromodibenzo-p-dioxin

Structure for CHEM008431: 2,3,7,8-Tetrabromodibenzo-p-dioxin