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Showing structure for T3D2101: 1,2,3,6,8-Pentachlorodibenzo-p-dioxin
51455 -OEChem-10171906203D 22 24 0 0 0 0 0 0 0999 V2000 -2.2219 -2.9477 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 3.0630 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8924 -1.2334 0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6760 1.9508 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2446 -1.7476 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 -1.3597 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 1.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 -0.5717 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8592 0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3902 -0.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4611 0.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 -1.2110 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0271 1.5823 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 1.3417 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5582 -1.4516 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3387 -0.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2677 0.9441 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8698 0.5809 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7989 -0.8134 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 2.6677 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 -2.5371 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8401 1.0734 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 51455 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.18 10 0.08 11 0.08 12 0.18 13 -0.15 14 0.18 15 -0.15 16 0.18 17 0.18 18 -0.15 19 0.18 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.17 7 -0.17 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 6 acceptor 1 7 acceptor 6 10 11 14 15 18 19 rings 6 6 7 8 9 10 11 rings 6 8 9 12 13 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0000C8FF00000001 > <PUBCHEM_MMFF94_ENERGY> 52.1631 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.449 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410290345527424333 10616163 171 18268151035770986230 10967382 1 18338516451258902598 11405975 8 18410575084694838280 11471102 20 18410571782276437508 11578080 2 17130130134350335675 12236239 1 17895197667156596782 12403259 226 18408879629275651772 12507560 40 18341609343250711400 12916754 54 18411139155988086457 13140716 1 18410295825942266808 14866123 147 17263292726667500698 15042514 8 18265057002283793019 15099037 51 18339079280947978039 15196674 1 18410856559639854532 15442244 35 18410855456160346096 15536298 74 18341612642065117552 16945 1 18410855421600108644 17492 89 18265614458367459154 17804303 29 18410578361944730452 1813 80 17240199924514813620 18186145 218 17749383767331668828 19591789 44 18410012147964168987 200 152 18059851757612714319 20286276 3 18337398261124538762 20510252 161 18343586244241792185 20645477 70 18412826914779159238 21065198 57 18410293635461446818 21267235 1 18410582785634866907 21452121 103 18342165718158011040 21501502 16 18339079392685751372 21709351 56 18411411787453120253 221490 88 18336835307102958170 23366157 5 18041839636143034332 23402539 116 18270955761316162351 23463225 33 18410012143584578292 23558518 356 18043814396900315754 23559900 14 18342171164091860176 2748010 2 18338517546507211740 2871803 45 18261104197213566307 3004659 81 18187934911864902854 3286 77 18335419071569913700 335352 9 18338517426232374956 34934 24 18337947896779731754 350125 39 18410296908311325133 4214541 1 18410855443227899937 474 4 17459756011044446316 5104073 3 18410855464454901969 559249 180 18336541608238217178 58051976 100 18334575711717674965 633830 44 17168147857730685888 69090 78 18411134719323844831 7364860 26 18341049722450994768 77779 3 18410294726488751937 7832392 63 18410570682653955360 8809292 202 18334861640338588522 9709674 26 18412267258865388614 9981440 41 17688024636861504976 > <PUBCHEM_SHAPE_MULTIPOLES> 388.62 9.82 2.93 0.62 0.35 0.38 0 -1.2 0 0.13 0 -0.01 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 820.449 > <PUBCHEM_SHAPE_VOLUME> 222.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2101: 1,2,3,6,8-Pentachlorodibenzo-p-dioxin