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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D1979: 2,4',6-Tribromobiphenyl
154389 -OEChem-10171907063D 22 23 0 0 0 0 0 0 0999 V2000 -0.8375 -2.8976 0.0002 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 2.8980 0.0004 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1196 -0.0002 -0.0006 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0069 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4399 0.0005 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7122 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7128 1.2079 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 0.0005 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1376 0.0002 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1071 -1.2083 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1077 1.2075 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 0.0002 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5326 0.0000 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8048 -0.0007 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2297 0.0000 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 0.0005 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6096 0.0001 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6695 -2.1387 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6705 2.1376 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 0.0001 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0610 -0.0001 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8910 -0.0009 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 15 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 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 154389 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.11 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 0.11 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 14 rings 6 5 8 9 12 13 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> 00025B1500000001 > <PUBCHEM_MMFF94_ENERGY> 44.4956 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 12605409734629370147 11680986 33 17978505670248906561 12236239 1 17676487245895341544 124424 183 17775565338703030778 12500047 106 18413102866554650950 13140716 1 18267030642813544395 13538477 17 18113897212225646083 13581323 91 18409444778357258378 14614273 12 18189332360498630557 14993402 34 18259980487729293967 15219456 202 17703513211836496574 15309172 13 18409738335282733779 15653759 3 18131066043760089090 15669948 3 18335980973198107446 15775835 57 18333731282218334201 16752209 62 18335126597240025431 16945 1 18410575089464422401 18175812 5 17775280603476864324 19049666 15 17772760376823338142 19868273 325 18409730694346113821 200 152 16515401880453282233 20028762 73 17985275325109677751 20201158 50 17561369473837063134 20279233 1 17775571948283166166 20344682 1 17847062185604685221 20510252 161 18342459188334859425 20600515 1 18342187690583151029 20645476 183 17749387091942804907 20645477 70 16702029621941661734 2297311 6 18341343236046716196 23175994 123 17060626598628799168 23402539 116 18342168973099311781 23419403 2 16474519972749212405 23526113 38 17560243505537875822 23557571 272 18272940414401809244 23559900 14 18272090457838409406 23598294 1 18336255782385230921 2748010 2 18194392515025884665 3286 77 16486964163294276459 350125 39 17546455479465188297 43471831 8 18335419007103758275 474 4 17096940285398125292 77492 1 17676206870435526915 81228 2 18270135525563116369 9709674 26 18343028791572703374 > <PUBCHEM_SHAPE_MULTIPOLES> 326.52 7.09 2.38 1.01 6.09 0 0 0 0 -2.11 0 0.68 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 663.536 > <PUBCHEM_SHAPE_VOLUME> 191.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1979: 2,4',6-Tribromobiphenyl