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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D1966: 2,4',5-Tribromobiphenyl
181212 -OEChem-10171906203D 22 23 0 0 0 0 0 0 0999 V2000 -0.3907 2.9802 0.0001 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.0342 -2.4981 -0.0003 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3006 -0.5658 0.0001 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 0.1110 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6499 -0.0477 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 1.3679 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5773 -1.0413 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 -0.1241 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 -0.1247 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9683 -0.9375 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7884 1.4717 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 -0.2778 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7293 -0.2781 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5739 0.3190 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4226 -0.3547 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1086 -2.0240 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 -0.0659 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 -0.0668 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2793 2.4416 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2547 -0.3361 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -0.3368 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6564 0.4174 0.0005 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 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 11 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 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> 181212 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 0.11 11 -0.15 12 -0.15 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 -0.15 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 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> 0002C3DC00000001 > <PUBCHEM_MMFF94_ENERGY> 42.5551 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10989021 7 18267303317022742821 11046707 91 18408884061802902091 12032990 46 18341613754277076371 12236239 1 17676490522987049898 12553582 1 18335416924281873235 13103583 49 17681877126017375603 13140716 1 18340211903338683569 13214271 11 18201996612372619493 13288520 33 18410576171675147614 13296908 3 18342454880645866843 13538477 17 18187641354068651705 13583140 156 17841962582746802898 13760787 5 15791735179246186238 15219456 202 17704067395819688968 15375462 189 18040438789166451849 15653759 3 18202279187008481954 16945 1 18338516344396637477 17834072 33 18187088364893398366 17844478 74 17632578236213396424 17862501 102 18040712537871452194 18175812 5 17846774113589778068 18186145 218 15864074294819552454 19049666 15 17557993844243071814 19868273 325 18409731755266417421 200 152 17022901254767184770 20279233 1 17703791396710158903 20510252 161 18197779899238652577 20600515 1 18270692982111266157 20645477 70 17906444782325153151 20871999 31 18334007298771627047 21339142 51 18409724041663500469 22094290 60 18340489976263302576 22112679 90 18188224138286846597 2297311 6 18342186544332687540 23402539 116 18409444778410058150 23402655 69 15285623396526825183 23557571 272 18272653402821837924 23559900 14 18198905812731679238 2748010 2 18268977838856471425 474 4 17241902084600469596 5104073 3 18272367568727408450 573450 72 18261103029172268786 5902787 121 18337388352724449945 6442390 28 17552097107939949841 7364860 26 17982171424572753065 77492 1 17676209043704822432 81228 2 18269848514468584657 > <PUBCHEM_SHAPE_MULTIPOLES> 326.52 8.36 2.3 1.01 5.23 1.26 0 -4.83 0 -2.8 0 0.75 -0.09 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 662.278 > <PUBCHEM_SHAPE_VOLUME> 192.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1966: 2,4',5-Tribromobiphenyl