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Showing structure for T3D2033: 2,2',3,6-Tetrabromobiphenyl
21582035 -OEChem-10171907443D 22 23 0 0 0 0 0 0 0999 V2000 0.7087 2.6171 0.1265 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3006 -3.0581 0.1865 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0025 -0.0110 -2.7057 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 1.8913 0.0375 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 -0.2450 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 0.0187 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3411 0.8068 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8782 -1.5644 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7626 0.1470 -0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 0.1445 1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7096 0.5390 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 -1.8320 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 -0.7804 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 0.4010 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9764 0.3986 1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7382 0.5269 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 0.0480 2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 -2.8529 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2241 -1.0126 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7424 0.5044 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4490 0.4966 2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8039 0.7248 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21582035 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 -0.15 11 0.11 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.11 4 -0.11 7 0.11 8 0.11 9 0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 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> 014950D300000001 > <PUBCHEM_MMFF94_ENERGY> 49.844 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.449 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18410576188870659248 10980938 120 18410857659431174208 11725454 13 16808655933816891557 12236239 1 17775564213120737033 12403814 3 17313942055896665884 12423570 1 11565894689826383022 12491281 212 17060348434818471072 13140716 1 18409726309786034698 13538477 17 17346301718268229751 13581323 91 14996281409565566360 14817 1 9359503911704596791 15219456 202 17967533454172402705 15309172 13 18408044017517625770 15342168 16 18335708298657028196 15775835 57 17988927777185156329 16945 1 18339646612000383618 17844478 74 17676773080364221069 1813 80 17699016085258299582 18175812 5 17749115465209760471 18186145 218 18341617005625140380 18219364 16 18188764067215489620 19049666 15 17387964279407426829 19422 9 17846777377881045695 20344682 1 17676488337160140799 204376 136 18336549421089125120 20645476 183 17917144000645344757 21486144 27 18334015012358830198 21639500 275 18339350946330401096 22079108 93 18200319951782288827 22112679 90 17488726926680653724 22802520 49 17461707398990415101 2334 1 18194401315414030202 23402539 116 18201151144424927772 23419403 2 17388518429326747846 23526113 38 17392177548094290583 23557571 272 16660649501123410367 23558518 356 17613434862996100976 23559900 14 16226326998194685234 23598291 2 17988918934047668293 238 59 17828161559343208415 25 1 18411134762178715148 2748010 2 18190735345835825876 3286 77 18260829285036372843 350125 39 17760937641991689816 474 4 18057593455641095296 568465 68 18114196210789971259 63268167 104 18343577443215531440 633830 44 18130240262940246997 77492 1 17775562005486434859 81228 2 17609774558501339738 8272917 22 18197786505467526619 > <PUBCHEM_SHAPE_MULTIPOLES> 353.04 5.77 2.6 1.57 1.42 1.23 1.09 -2.54 -0.74 1.47 -0.31 -1.46 -0.17 -0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 707.134 > <PUBCHEM_SHAPE_VOLUME> 211.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2033: 2,2',3,6-Tetrabromobiphenyl