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Showing structure for T3D1993: 2,2',3,3',4,5',6,6'-Octabromobiphenyl
154402 -OEChem-10171907063D 22 23 0 0 0 0 0 0 0999 V2000 0.2909 -0.0034 -2.7640 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 -2.8654 0.1036 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6971 2.8658 0.0959 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6485 -0.0043 -2.6685 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 0.0079 3.1186 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.1112 2.7930 0.1294 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.1102 -2.7937 0.1380 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1981 -0.0023 0.3004 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4929 0.0005 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 0.0001 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 -0.0016 -1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 0.0025 1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6616 -1.2080 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6621 1.2080 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6303 -0.0015 -1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 0.0025 1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 1.2077 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0564 -1.2082 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2807 0.0006 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7540 -0.0003 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 0.0042 2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8422 -0.0005 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 18 1 0 0 0 0 14 17 2 0 0 0 0 15 19 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 20 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 154402 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 11 0.11 12 -0.15 13 0.11 14 0.11 15 0.11 16 0.11 17 0.11 18 0.11 19 0.11 2 -0.11 20 -0.15 21 0.15 22 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.11 7 -0.11 8 -0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <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 10 13 14 17 18 20 rings 6 9 11 12 15 16 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 00025B2200000001 > <PUBCHEM_MMFF94_ENERGY> 66.1515 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.756 > <PUBCHEM_SHAPE_FINGERPRINT> 11582403 64 17053249876064952105 11640471 11 17532114767819813916 11725454 13 17415246525931252177 11796584 16 18270687446541921822 12236239 1 17676488349744134723 12403259 415 17632290198468544624 12553582 1 18264778838520944411 12788726 201 17970363709135951835 13009979 54 17894623738654675386 13140716 1 18266745869433819275 13583140 156 17846201255505734930 13965767 371 17606405349699158100 14178342 30 18410566259059323387 14294032 229 18262520270334829101 15324884 4 17775847921406861557 15842332 3 17676205771092756427 16752209 62 18335984250616954387 16945 1 18410573985889929473 18186145 218 17845945039004449027 18219364 16 16630525141738390454 200 152 16588015831569618282 20600515 1 18413390912531124852 21033648 29 17561070415169213256 21065201 7 18341897380810934210 21756936 100 17552043588937732216 22112679 90 17967536774166402461 22182313 1 17775568645442655533 23402539 116 18413383241665974884 23419403 2 17539926922805666501 23526113 38 17202487689104532490 23557571 272 18202002122863249753 23559900 14 18199755756594436526 23598288 3 17968955183153449963 23598291 2 17530971305897082286 2748010 2 17918274259727792501 474 4 16516541043767943412 5265222 85 18270970158896306518 6049 1 17703801331080212865 7615 1 17676480661905766045 77492 1 17676207974337067587 > <PUBCHEM_SHAPE_MULTIPOLES> 459.13 8.62 2.78 2.36 2.03 0 0.38 0 -1.18 -5.04 -0.28 3.95 0 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 874.576 > <PUBCHEM_SHAPE_VOLUME> 287 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1993: 2,2',3,3',4,5',6,6'-Octabromobiphenyl