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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D1975: 2,2',5,6'-Tetrabromobiphenyl
91669 -OEChem-10171907063D 22 23 0 0 0 0 0 0 0999 V2000 0.0337 -0.0163 2.9507 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7449 2.8984 -0.0866 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7437 -2.8971 -0.1159 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.8904 0.0114 -2.3305 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5167 0.0000 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9148 0.0008 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0559 -0.0072 1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3614 0.0060 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6079 1.2092 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 -1.2068 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7452 0.0053 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4396 -0.0085 1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 1.2103 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9839 -1.2060 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2843 -0.0022 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6727 0.0025 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9442 0.0112 -2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8791 -0.0144 2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5399 2.1409 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5389 -2.1359 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3602 -0.0034 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7446 0.0030 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 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 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91669 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 0.11 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 -0.15 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 15 rings 6 6 9 10 13 14 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> 0001661500000001 > <PUBCHEM_MMFF94_ENERGY> 46.3528 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.449 > <PUBCHEM_SHAPE_FINGERPRINT> 11582403 64 17319813486448769709 11725454 13 17534589858698865165 12236239 1 17704080576826387438 12423570 1 12933325539892046441 12500047 106 16226048907504179434 12716301 132 16371283445467007977 13294875 104 17169802601039537129 13464514 151 17460582633166058493 13538477 17 16988568939886689219 14115302 16 17632005455559681445 14787075 74 17059195094698046402 14817 1 8971169877991153312 15219456 202 17894356583067124662 15309172 13 18337125539270026434 15852999 172 17095247981919853274 16945 1 18410857663499132164 18186145 218 18341618143649081742 18219364 16 18262245520062846478 19010151 120 18201711826144681772 19049666 15 17604150311505874873 200 152 18272930501136820087 20510252 161 16443640072518760781 20600515 1 15266781005552718187 20645477 70 18334573495198604494 21639500 275 18339645662643910164 22112679 90 16917083182221568921 23175994 123 18114477690378419988 232386 152 16415478272527283285 23402539 116 18201442454607344390 23419403 2 17535783945522447056 23493267 7 16950573181422789924 23526113 38 17749115469314648689 23557571 272 16805616845165690911 23559900 14 16878223070379679106 23598291 2 17988649549483043173 23728640 28 15236384662969361803 238 59 18262502801726195143 25 1 18114179696688203637 2748010 2 18050864500429134044 3060560 45 18265312036591860887 350125 39 17401783302845275652 474 4 17773305954082986168 77492 1 17703800201414039078 81228 2 17899990326488546780 9981440 41 16697496575849873832 > <PUBCHEM_SHAPE_MULTIPOLES> 353.04 5.65 2.25 2.13 2.07 0 -1.48 0.01 3.32 -1.75 0.33 1.73 -0.01 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 706.371 > <PUBCHEM_SHAPE_VOLUME> 211.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1975: 2,2',5,6'-Tetrabromobiphenyl