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Showing structure for T3D2233: 2,3,4,6-Tetrachlorodibenzofuran
44101 -OEChem-10171906223D 21 23 0 0 0 0 0 0 0999 V2000 -1.9175 -2.9116 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6468 -2.2849 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9671 2.1921 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4586 -0.9559 0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 -1.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 0.7475 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 0.9005 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4872 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6924 -0.3881 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3553 1.6179 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0622 1.9868 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 -1.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -0.6772 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6454 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8403 -0.3126 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4393 1.7273 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9249 0.4178 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 2.6934 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 3.0108 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1392 2.5590 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0015 0.2601 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 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 10 18 1 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 12 15 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> 44101 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 -0.15 11 -0.15 12 0.18 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> 0000AC4500000001 > <PUBCHEM_MMFF94_ENERGY> 34.2325 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18271796879084676367 10608611 8 18411416236907713856 10616163 171 18339927146332063118 10967382 1 18410574023985582822 11132069 177 18267017434940036280 11471102 20 18410571829373293772 11578080 2 16986579013051299347 12251169 10 18410575119038648050 12403259 226 18409725127910548021 12500047 106 18411414016377823904 13140716 1 18338515235804283184 13380535 76 18341612581729775759 14144814 61 18410292510348904880 14178342 30 18265600152031005576 14325111 11 18410856559692913856 14866123 147 16975062320377333746 15196674 1 18410856533885868517 15219456 202 18411700980306765204 15420108 30 15467773642412913224 15442244 35 18339079289875561626 15536298 74 18413670206006521936 16945 1 18338516451301113604 17492 89 18410855464476818571 17804303 29 18339084787375704302 18186145 218 17967810505316857340 19591789 44 18409449150771401651 200 152 18131623496450881157 20510252 161 18343586239783392025 20645477 70 18411980256402983150 21267235 1 18410582802825142658 21501502 16 18411136948169187412 221490 88 18408893940322622074 2334 1 18338799025937171076 23366157 5 18113619002246707820 23402539 116 18342449387904948023 23402655 69 18341610404018183789 23463225 33 18410012122167731580 23557571 272 18200886157231567740 23558518 356 18115871965421796962 23559900 14 18270677572321885154 2748010 2 18410857706501591748 335352 9 18194401091384342332 34934 24 18267297806073293374 350125 39 18410579453246452553 3545911 37 18411138077909181484 4214541 1 18410573967976947649 474 4 17241895487303972780 5104073 3 18410855434400699905 633830 44 17240491277373251928 69090 78 18411979187198459439 7364860 26 18413670227782025810 74978 22 18410575076315867370 77779 3 18410294700792892137 7832392 63 18410854365302138332 8809292 202 18262521518977769698 9709674 26 18412267250307174030 > <PUBCHEM_SHAPE_MULTIPOLES> 351.46 7.82 2.8 0.62 0.44 0.82 0 -0.28 0 0.46 0 0.02 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 754.026 > <PUBCHEM_SHAPE_VOLUME> 199.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2233: 2,3,4,6-Tetrachlorodibenzofuran