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Showing structure for T3D2209: 1,3,7-Trichlorodibenzofuran
47426 -OEChem-10171907123D 21 23 0 0 0 0 0 0 0999 V2000 -1.3286 2.9891 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9450 -1.0316 0.0018 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1754 -0.5948 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1540 -1.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.3866 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7743 0.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9757 -0.9662 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 -0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6971 1.3265 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 1.4739 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2806 -1.4563 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 -1.2488 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0199 0.8637 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3038 -0.5039 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 1.1258 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 -0.2123 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 2.5232 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4804 -2.5220 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -2.2935 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8363 1.5841 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8359 1.9221 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 14 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 47426 > <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 -0.15 14 0.18 15 -0.15 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 -0.28 7 0.14 8 0.14 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 4 acceptor 5 4 5 6 7 8 rings 6 5 7 9 11 13 14 rings 6 6 8 10 12 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0000B94200000001 > <PUBCHEM_MMFF94_ENERGY> 32.2388 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18412259528119428024 10967382 1 18338517555076040677 11132069 177 18342733039686181577 11471102 20 18410290358401491006 11680986 33 17978227485174953225 12032990 46 18337394932551173731 12403259 226 18413100654567502240 13140716 1 18338520870769817995 13221675 6 18410855451643930126 13288520 33 18412265025582374614 13380535 76 18410576188554583214 13690532 89 18409166610584532402 13862211 1 18411132567477067015 14115302 16 17822300131522503374 14144814 61 18410291380830482874 15042514 8 18339080505098910723 15196674 1 18410573993746952805 15442244 35 18193274083771816306 15536298 74 18342738554946513376 16945 1 18338517430522028071 17802600 8 18412259540993501104 17804303 29 18412546505149432036 18522853 276 18412543215151625488 193761 8 17978229361727592579 200 152 18130784568619977903 20510252 161 18343021051677203841 21029758 11 18340482361634621761 21267235 1 18410301323484912427 21501502 16 18265052435814912432 2297311 6 18343313548014535220 2306618 200 18201444631760495201 2334 1 18194683906396136645 23402539 116 18272081712968405863 23402655 69 18341043035060015885 23463225 33 18408886252051372924 23557571 272 18272940400952132301 23559900 14 18341608252872636080 238 59 16021099626380795173 26918003 58 17968095352196596291 2748010 2 18267582601101759445 2871803 45 18334851723496166919 296302 2 9295289443244603850 335352 9 18338798914204958645 350125 39 18410577275286908104 43471831 8 18262233313877243442 474 4 16951701379395924204 5104073 3 18411418405813100984 537710 114 18336271257500876021 69090 78 18201434809001548711 7364860 26 18269556212048138632 8809292 202 18260833747138492386 9709674 26 18411987940104886734 > <PUBCHEM_SHAPE_MULTIPOLES> 329.01 8.17 2.21 0.62 2.18 1.42 0 -2.64 0 -0.96 0 0 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 714.613 > <PUBCHEM_SHAPE_VOLUME> 184.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2209: 1,3,7-Trichlorodibenzofuran