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Showing structure for T3D2281: 3,6-Dichlorodibenzofuran
53144 -OEChem-10171907143D 21 23 0 0 0 0 0 0 0999 V2000 3.1666 -2.4525 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8715 -0.8123 -0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 -1.3686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 0.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9049 -0.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2819 -0.4849 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 1.6330 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7397 1.8747 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1959 -1.1648 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 -0.8244 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9987 1.1339 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1062 1.5641 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2449 -0.2410 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5428 0.2375 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5142 2.7047 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4164 2.9113 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 -2.2357 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8251 1.8415 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8364 2.3692 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 0.0399 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53144 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 -0.15 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 -0.28 6 0.14 7 0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 3 acceptor 5 3 4 5 6 7 rings 6 4 6 8 10 12 14 rings 6 5 7 9 11 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> 0000CF9800000001 > <PUBCHEM_MMFF94_ENERGY> 28.9862 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18409444782478555173 10967382 1 18410855494540673670 10980938 120 18411138047928709056 11471102 20 18410290345516524164 11769659 78 18411978022882475127 11806522 49 18409165549827817663 12032990 46 18338801104522189198 12932764 1 17489577995851320008 13140716 1 17979348991024446424 13296908 3 18409167671161860171 13380535 76 18336263552260793250 14144814 61 18410855447285555520 14325111 11 18410575080421177441 14576447 43 17985251122583122183 14790565 3 15821870254643096720 15196674 1 18410573959587570565 15219456 202 18409445873552884909 15375462 6 18409450310048282468 15442244 35 18267868276741115024 15536298 74 18342457032593163698 16945 1 18338799038896003940 17802600 8 18410005550583139921 17804303 29 18339084765732114718 18186145 218 18337392643006511981 193761 8 16105012090390422562 19422 9 18342461409054049139 200 152 18130497596623120829 20510252 161 18343866597947377401 20559304 39 18411417315308131808 20645477 70 18410289207656626631 21267235 1 18411146830815361782 21501502 16 18412267198756724489 21501925 9 18410565167900220714 221490 88 18408612452197369370 22854114 111 18411139172930799600 22959321 4 18410292488947927803 2334 1 18410855447485989444 23402539 116 18271799151502008941 23402655 69 18413383237972576253 23463225 33 18410573942470816566 23559900 14 18339636746465721010 2748010 2 18337950091370597228 2871803 45 18261105275524573287 335352 9 18050568443643016221 5104073 3 18411138004873639409 53812653 166 18271521004893194832 69090 78 18342453781334816111 7364860 26 18413951689763071274 8809292 202 18260271884022780571 9709674 26 18408889546355040731 > <PUBCHEM_SHAPE_MULTIPOLES> 306.56 7.31 2.13 0.62 4.29 0.28 0 1.66 0 -1.48 0 0.01 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 674.802 > <PUBCHEM_SHAPE_VOLUME> 168.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2281: 3,6-Dichlorodibenzofuran