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Showing structure for T3D0413: 2,3,6-Trichlorobiphenyl
41540 -OEChem-10171906453D 22 23 0 0 0 0 0 0 0999 V2000 0.6630 -2.4713 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 2.9177 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8034 -1.8712 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3557 0.2332 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 -0.0057 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2593 -0.8357 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 1.5445 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7592 -0.1207 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7593 -0.1214 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 -0.5963 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 1.7837 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 0.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1349 -0.3512 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1351 -0.3521 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8227 -0.4670 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 -0.0331 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 -0.0345 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 2.7980 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1809 0.9191 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6704 -0.4407 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6709 -0.4423 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8938 -0.6467 -0.0005 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 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 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 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 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> 41540 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 -0.15 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 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 6 0.18 7 0.18 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 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> 0000A24400000001 > <PUBCHEM_MMFF94_ENERGY> 45.6842 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18411420630616617906 104564 63 18267590096030966916 10967382 1 18410575136524459334 11471102 20 18409163320465419549 11578080 2 17343747501196765209 12032990 46 18335987493121908602 12236239 1 17703793647562983683 12553582 1 18340210683114628342 13140716 1 18050563243023332624 13296908 3 18187364332972987963 13538477 17 17417809608237676919 14251717 144 18411414042237266055 15219456 202 18040433321599100685 15309172 13 18337676433049735891 16945 1 18338799026158957504 17844478 74 17894915148143968325 1813 80 18057621892761564734 18175812 5 17749390398940762399 18186145 218 18342742956786780046 19049666 15 17895182256486624797 19422 9 17917993897142518799 200 152 18272925021222838911 20201158 50 18186800266465369299 20361792 2 18342453725083302125 20645477 70 18409439285020545943 20871998 22 18128264376511267766 21061003 4 18408328761164843707 21501502 16 18265620892275551496 21639500 275 18267577095080513981 22112679 90 17489587870186868441 22802520 49 18041267764993991461 2334 1 18194682807259471014 23388829 49 18271525312323074512 23402539 116 18341607062981961766 23419403 2 16095364116411786826 23559900 14 16805598145236844962 23598291 2 18131347531611243399 23728640 28 15741903855765279979 2748010 2 17834682969525243732 3286 77 18261678163947992975 474 4 17628623456303285512 63268167 104 18342453798118987849 6992083 37 17989489619316265479 77492 1 17703794751322112485 81228 2 18046909277488596512 8272917 22 18341903957107425895 > <PUBCHEM_SHAPE_MULTIPOLES> 314.3 5.99 2.42 1.01 0.75 0.92 0 -2.23 0 -1.7 0 0.93 -0.11 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 656.116 > <PUBCHEM_SHAPE_VOLUME> 172.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0413: 2,3,6-Trichlorobiphenyl