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Showing structure for T3D2212: 1,4,6,8-Tetrachlorodibenzofuran
54935 -OEChem-10171907123D 21 23 0 0 0 0 0 0 0999 V2000 1.0942 3.3169 0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3187 -3.1680 0.0021 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3192 -2.5328 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3602 1.8391 0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 -1.5717 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5925 0.4814 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8242 0.6407 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 -0.8907 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 -0.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 1.3467 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7138 1.7310 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 -1.4698 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7194 -0.9285 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9896 0.7935 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 1.4776 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1783 -0.5904 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 0.1704 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 2.4245 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7991 2.3044 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1897 -0.9942 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 0.0174 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 54935 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 -0.15 11 0.18 12 0.18 13 0.18 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.28 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 5 acceptor 5 5 6 7 8 9 rings 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0000D69700000001 > <PUBCHEM_MMFF94_ENERGY> 33.2428 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 16537358785001958755 10608611 8 18338795727334027809 10616163 171 18339927146179127774 10693767 8 17696732386780516695 10967382 1 18338797814603399812 11132069 177 18410287004200954856 11471102 20 18338513036902593565 11680986 33 18411981368709400186 116883 192 18054513495953667422 12500047 106 18410569595969363149 12507560 14 18196931076229808591 12553582 1 18120646938474281482 13140716 1 18337666430350738490 13380535 21 18409737291162458486 13380535 76 18341894056928129935 14178342 30 18267005327711981280 14223421 5 18194120947990021819 14648413 74 18337673121677449544 14790565 3 18050864216724773004 15099037 51 18265895748570216831 15196674 1 18410575071799289029 15375462 6 18050287269187337479 15442244 35 18411418367300799746 15536298 74 18342738503364623330 16945 1 18266459999851145414 17492 89 18338796818129815547 17804303 29 18338241466030757750 18186145 218 18336542716334037197 193761 8 18266741466142891495 19591789 44 18049725109587169237 20510252 161 17838059560659023417 20511035 2 18130778001366952126 20739085 24 17977412459054064385 21267235 1 18410583906568499174 21501502 16 18337389451851007734 22094290 62 18410855425916291929 221490 88 18265059200779099050 2334 1 18410856572851888486 23366157 5 18113616833114175996 23402539 116 18055903317021019327 23463225 33 18410292476163174742 23558518 356 18043811111361013233 23559900 14 18342454816817430378 2748010 2 18411981347519393790 3084891 72 18050562937405278027 335352 9 18266458698370605599 34934 24 18410849945907163930 350125 39 18194126445574833273 5104073 3 18410575080431461603 69090 78 18410570665721999575 7364860 26 18340768260095279496 74978 22 18410855477487450511 7832392 63 18411417323613249212 8809292 202 18335707108855992131 9709674 26 18412266176649824023 9981440 41 17832980920893318104 > <PUBCHEM_SHAPE_MULTIPOLES> 351.46 6.63 3.45 0.62 1.61 0.3 0 -0.16 0 -0.01 0 0.01 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 754.502 > <PUBCHEM_SHAPE_VOLUME> 199.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2212: 1,4,6,8-Tetrachlorodibenzofuran