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Showing structure for T3D1983: 2,2',3,4,4',5,5'-Heptabromobiphenyl
49972 -OEChem-10171907063D 22 23 0 0 0 0 0 0 0999 V2000 -0.3348 2.7599 -0.0432 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6288 -0.0608 2.9717 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.6839 2.6536 -0.2725 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 -3.1319 -0.1637 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 -0.3204 -0.3341 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9778 -0.1697 -2.7030 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6010 -0.1408 0.3531 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5279 -0.0924 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 -0.1022 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 1.0853 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1755 -1.3284 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5737 -0.0913 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 -0.1251 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6639 1.0270 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5657 -1.3865 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3100 -0.2089 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0529 -0.1373 -1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 -0.1035 1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7072 -0.1265 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 -2.2468 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 -0.1340 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 -0.0949 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 12 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 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 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 20 1 0 0 0 0 12 18 2 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 49972 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 0.11 11 -0.15 12 0.11 13 -0.15 14 0.11 15 0.11 16 0.11 17 0.11 18 -0.15 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 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 1 7 hydrophobe 6 8 10 11 14 15 16 rings 6 9 12 13 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0000C33400000001 > <PUBCHEM_MMFF94_ENERGY> 59.5687 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.678 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17774709927119890243 10498660 4 18338797793224126229 11640471 11 17604435063527217484 11796584 16 18270681957658178494 12236239 1 17676202463909922470 12390115 104 18128265489319461921 12553582 1 18335980978157829907 12616971 3 17167580509688601182 12714826 92 18130798892172665655 13134695 92 15626500596839348560 13140716 1 18266176330879428259 13544653 18 16988573415269063326 14386348 63 17704074005684927158 15342168 16 15213602137864541182 16752209 62 18335404752528574713 16945 1 18410285926749524503 18186145 218 17774445975251012033 192875 21 17240767281131372620 19862831 5 17603583053742668118 200 152 16660636358375817119 20510252 161 18271521997231087313 20600515 1 18341606023230896785 20645477 70 16486979457952464374 20871999 31 18338529585532729301 21033648 29 17417796345336371873 21267235 1 18335143098166721091 22112679 90 18040427776575041877 23175994 123 16917071074634707240 23402539 116 18340196414985026612 23526113 38 17274536525582818274 23557571 272 18273213088705589824 23559900 14 18342450486699059704 23598291 2 17458908107042890605 474 4 16660369177519746468 6049 1 17846502572914491291 621550 5 17773053040385267779 77492 1 17676202459525232442 8272917 22 16153979132970713651 > <PUBCHEM_SHAPE_MULTIPOLES> 432.61 9.91 2.46 1.96 3.34 0.33 0.57 -1.49 -2.73 -4.26 -0.29 2.74 -0.15 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 831.065 > <PUBCHEM_SHAPE_VOLUME> 267.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1983: 2,2',3,4,4',5,5'-Heptabromobiphenyl