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Showing structure for T3D2240: 2,3,6,8-Tetrachlorodibenzofuran
42134 -OEChem-10171907123D 21 23 0 0 0 0 0 0 0999 V2000 3.0923 -2.8334 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2308 2.1073 -0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 2.4302 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 -1.0490 0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 -1.6726 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 0.4402 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8194 0.5029 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9289 -0.9130 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 -0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 1.3789 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 1.5302 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 -1.4045 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6035 -1.1916 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9752 0.9146 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 1.1837 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2576 -0.4533 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5404 -0.1540 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4308 2.4426 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4698 2.5712 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4288 -2.4712 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6023 -0.3957 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 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 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 17 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 42134 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.18 14 0.18 15 0.18 16 0.18 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> 0000A49600000001 > <PUBCHEM_MMFF94_ENERGY> 32.1598 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17113819588381123431 10608611 8 18410008831932905317 10616163 171 18340207513107088567 10967382 1 18338517542212283270 10980938 120 18410856577273294018 11405975 8 18338518513180834681 11471102 20 18410853299997060302 12390115 104 18270700738901265441 12507560 40 18408045100287201657 13140716 1 18336546006194486075 13380535 76 18263361546309530026 14144814 61 18410292505885048073 14325111 11 18410575080447421281 14576447 43 17985532601833811567 14790565 3 18120100730446103812 14866123 147 16613926592125745458 15042514 8 17256240446360714818 15196674 1 18410856547050423205 15219456 202 18409449180492930525 15375462 6 18410012160511123014 15442244 35 18267585697941978530 15536298 74 18413671301107131406 16945 1 18266741457669183334 17492 89 18411418384671391395 17804303 29 18265620883332033279 18186145 218 17822008657977829103 200 152 18130497588101725527 20510252 161 18342741827738129465 20645477 70 18342176648253771190 21267235 1 18411145735561862494 21501502 16 18411980247659606255 221490 88 18409174281127429130 22854114 111 18408887347494873692 2334 1 18410856572535247458 23366157 5 18113620062966642266 23402539 116 18266732674566564871 23402655 69 18343299266921507693 23463225 33 18338516344074799686 23559900 14 18269832021841445738 2748010 2 18409168792153527910 335352 9 18122343471787704639 350125 39 18337956692619468348 3545911 37 18336829783236841308 4214541 1 18410573942634470249 474 4 17677617625875548044 5104073 3 18408887308855980201 58051976 378 18339361997180838868 633830 44 18338513045634803775 69090 78 18341891926550673431 7364860 26 18412826872293683638 77779 3 18410857638072271729 9709674 26 18410016532915015435 9981440 41 18192989538104414816 > <PUBCHEM_SHAPE_MULTIPOLES> 351.46 8.79 2.69 0.62 3.54 0.19 0 -2.03 0 -1.83 0 0 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 753.071 > <PUBCHEM_SHAPE_VOLUME> 200.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2240: 2,3,6,8-Tetrachlorodibenzofuran