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Showing structure for T3D1956: Tribromobiphenyl
182662 -OEChem-10171906223D 22 23 0 0 0 0 0 0 0999 V2000 0.0893 -2.5363 0.0001 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4381 -2.1386 -0.0007 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6823 1.0269 0.0018 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0385 0.3239 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 0.2167 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 -0.7894 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5882 1.6085 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 0.1653 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0995 0.1646 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -0.6189 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9725 1.7791 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 0.6654 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4915 0.0619 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4906 0.0610 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1865 0.0097 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 2.4909 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5741 0.2046 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5726 0.2033 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 2.7894 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0333 0.0217 -2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0318 0.0202 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2696 -0.0711 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 14 2 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 182662 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 0.11 11 -0.15 12 0.11 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 6 0.11 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 6 4 6 7 10 11 12 rings 6 5 8 9 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 0002C98600000001 > <PUBCHEM_MMFF94_ENERGY> 49.0518 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.372 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18410294696350049898 10967382 1 18410856560167433666 10980938 120 18411135836041637590 11471102 20 18409727348365967820 11680986 33 18337682987639704866 12119455 92 18187640336140199592 12236239 1 17775568641432557137 13140716 1 18122904493802255744 13296908 3 18040155089090654931 13380535 76 18340486763754606118 13583140 156 16589405657697166308 13760787 5 18341612590208914606 14251717 144 18411978040030858247 14576447 43 18057871614517600335 14993402 34 18343581862916116644 15219456 202 18040434373829177925 15309172 13 18409169943294433907 15775835 57 18410854395023823407 16945 1 18410574024296975072 1813 80 17914348883342865166 18175812 5 17676208000323142789 18186145 218 18342460343659540734 19049666 15 17678167205537377629 19422 9 17846498114944341775 200 152 18272363179502822757 20279233 1 17748828522665627777 204376 136 18336548330188550256 20645477 70 18336819797438164159 21639500 275 18340197583179175125 2255824 54 18342178873373494686 2334 1 17762055845612413460 23402539 116 17917992793462614964 23402655 69 18341888576497320749 23557571 272 16950562177299976637 23559900 14 16733263439872133834 23598291 2 17916865720697177159 2748010 2 18336839692101316266 350125 39 17760937633406880416 474 4 17772456035620761336 5104073 3 18410578340554420769 633830 44 18201732712227835319 77492 1 17703790318989768001 81228 2 16753513999686554971 8272917 22 18269561555161054031 > <PUBCHEM_SHAPE_MULTIPOLES> 326.52 7.82 2.09 1.01 0.04 1.2 0 -0.99 0 -2.24 0 1.01 -0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 663.018 > <PUBCHEM_SHAPE_VOLUME> 191.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1956: Tribromobiphenyl