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Showing structure for T3D1963: 2,4,6-Tribromobiphenyl
92358 -OEChem-10171907063D 22 23 0 0 0 0 0 0 0999 V2000 0.1157 2.8973 0.0011 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1163 -2.8973 0.0017 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9747 -0.0001 -0.0003 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -0.0002 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 -0.0001 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 1.2079 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 -1.2081 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8579 -0.0001 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 0.0001 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3868 1.2084 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 -1.2079 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 0.0002 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 -0.0002 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2536 0.0003 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 -0.0003 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 -0.0001 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 0.0003 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 2.1485 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9348 -2.1479 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7958 -0.0004 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7969 0.0004 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0370 -0.0004 -0.0010 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 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 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 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> 92358 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 -0.15 11 -0.15 12 0.11 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 0.11 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 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> 000168C600000001 > <PUBCHEM_MMFF94_ENERGY> 44.5054 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18410294709208545544 104564 63 18267587909840132028 10967382 1 18410856559845712774 11132069 177 18272644662916480658 11471102 20 18409445873336509677 11578080 2 12542924789644650519 11680986 33 17981880054085948352 12236239 1 17703791418522416843 124424 183 17821442469487055040 13140716 1 18266455598132010216 13583140 156 16589684933719232160 13862211 1 18410849946097444710 13965767 371 16767649489019860057 14251717 144 18411697686262118991 14790565 3 18338812168849262132 14911166 2 18411139152014866238 14993402 34 18342172284666841774 15219456 202 17894910685593819811 15309172 13 18409733971174117083 15848702 151 17560529391456425950 16945 1 18410573985626178822 18175812 5 17603871130200033871 18186145 218 18343017817529666036 193761 8 17762056536780037446 200 152 18271800229380511919 20201158 50 18186520977611051627 20279233 1 17749111080106154139 20344682 1 17821726135129351439 204376 136 18408605894167313170 20645477 70 18264477400066724183 20671657 1 18120944063989903124 21061003 4 18408327696029122785 21501502 16 18048593716606935736 21639500 275 18339353197056885605 23175994 123 18260271840957069364 2334 1 17978228593397743630 23402539 116 18272365369667047004 23493267 7 17385715868470956128 23557571 272 16732981990205927671 23559900 14 16733539417385612306 25 1 18334287639655483807 2748010 2 18051979409567374580 3060560 45 18411408527573098391 3286 77 18189622811930264921 34934 24 18197219152993668905 350125 39 17688598581456079440 474 4 17773299352496628336 528886 8 18412259549493745570 568465 68 18114763597507958395 589210 1 17689997155866922380 74978 22 18196655309391384260 77492 1 17775849012533958019 81228 2 17974012738735347401 8272917 22 18269843017305772687 > <PUBCHEM_SHAPE_MULTIPOLES> 326.52 6.93 2.38 1.01 2.9 0 0 0 0 0.66 0 -0.93 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 663.439 > <PUBCHEM_SHAPE_VOLUME> 191.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1963: 2,4,6-Tribromobiphenyl