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Showing structure for T3D2161: 1,2,3,6-Tetrachlorodibenzofuran
55103 -OEChem-10171907113D 21 23 0 0 0 0 0 0 0999 V2000 -1.4015 2.8030 0.0024 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8659 -2.2309 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2427 1.3221 -0.0013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2934 -1.8651 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 -1.5876 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3418 0.3539 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 0.6618 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 -1.0350 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 -0.5613 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5364 1.0973 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8197 1.8399 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 -1.7446 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 -0.6987 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7585 0.4114 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8001 -0.9848 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 1.7333 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8438 0.4852 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 2.8274 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6343 -2.8290 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8215 2.6369 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 0.4469 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 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 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 55103 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 0.18 14 0.18 15 0.18 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 15 rings 6 7 9 11 13 16 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> 0000D73F00000001 > <PUBCHEM_MMFF94_ENERGY> 36.7587 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18342729707050412399 10608611 8 18411134757635905968 10616163 171 18340490066115094894 10967382 1 18266459995440062116 11132069 177 18412539916305733249 11471102 20 18411133606531689428 12032990 46 18409733997249882395 12403259 226 18411132520021254768 13140716 1 18411143515453693217 13221675 6 18410011009433559331 14144814 61 18410855468997697362 14325111 11 18410856581130573728 14790565 3 17688604074783230157 15042514 8 17616528459568540762 15196674 1 18410573993773034245 15219456 202 18411701001792047247 15375462 6 18338518650524861814 15442244 35 18338516318563335418 15536298 74 18413670218849232306 16945 1 18338797801681561671 17492 89 18410855460192407290 17804303 29 18339366270910759470 18186145 218 17894624842424424599 200 152 18060129960341310335 20510252 161 18341896311580258241 20559304 39 18410291449935022888 20645477 70 18412261731353391526 21029758 11 18268987756188840649 21267235 1 18338243763801487102 21501502 16 18411703183704024864 221490 88 18409174315724459866 2334 1 18338799047406758789 23366157 5 18113337523017208380 23402539 116 18341606040457693285 23463225 33 18409730677123877724 23557571 272 18271818963526794844 23558518 356 18334865969591626913 23559900 14 18341608179720684634 238 59 16454567834966872837 2748010 2 18339361988585577301 2871803 45 18334287708501840359 335352 9 18266458702734034239 350125 39 18193844747233709257 474 4 17097216267016764108 5104073 3 18411136935136593387 633830 44 17168150026456970841 69090 78 18341045242388278199 7364860 26 18341612642365726458 77779 3 18410576201560356171 8809292 202 18334581209043971675 9709674 26 18409735087934484586 9981440 41 17903073679378960752 > <PUBCHEM_SHAPE_MULTIPOLES> 351.46 7.73 2.72 0.62 0.69 0.43 0 -1.7 0 0.25 0 0.02 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 755 > <PUBCHEM_SHAPE_VOLUME> 199.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2161: 1,2,3,6-Tetrachlorodibenzofuran