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Showing structure for T3D2193: 1,3,4,6,7,9-Hexachlorodibenzofuran
56399 -OEChem-10171907123D 21 23 0 0 0 0 0 0 0999 V2000 1.4791 3.2273 0.0028 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4796 3.2274 -0.0015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 -2.8897 0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7773 -2.8902 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 -0.6100 -0.0022 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0877 -0.6101 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5818 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 0.5644 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 0.5643 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 -0.7731 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 -0.7733 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 1.5484 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7187 1.5483 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 -1.2068 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -1.2070 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 1.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0601 1.1425 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 -0.2114 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 -0.2117 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8523 1.8907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8525 1.8905 -0.0011 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 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 56399 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 0.14 11 0.14 12 0.18 13 0.18 14 0.18 15 0.18 16 -0.15 17 -0.15 18 0.18 19 0.18 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 7 acceptor 5 7 8 9 10 11 rings 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0000DC4F00000001 > <PUBCHEM_MMFF94_ENERGY> 51.7261 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18266459810714848515 10608611 8 18410570690911866401 10616163 171 18412265055579113094 10967382 1 18410856581156837063 11471102 20 18410571829104255428 11578080 2 17130408302407898259 12251169 10 18411983567864634795 12403259 226 18410568483325264413 12553582 1 18410845564523875598 13140716 1 18267303320795269609 138480 1 14880034022290638881 14178342 30 18338502072241165546 14223421 5 18410853304059873464 14790565 3 17403747644761665144 15196674 1 18410575084663533645 15375462 6 18410575131939400309 15442244 35 18194401095916887498 15536298 74 18342457096928229736 16945 1 18410573989446509380 17492 89 18266458715704221779 17802600 8 18410571786128455425 17804303 29 18411421700185060292 1813 80 17241612728464148494 18186145 218 17677037074971820839 200 152 18131347518557542479 20510252 161 18270680840459662377 20559304 39 18409449193668177608 21267235 1 18410582785539758947 21501502 16 18410577283686399436 221490 88 18264213693290270794 2334 1 17978511167216383425 23366157 5 17897440816784991012 23402539 116 18271800225264938431 23463225 33 18410293614007845796 23557571 272 18201164235316077414 23558518 356 18190752920720460913 23559900 14 18339635749890909616 2748010 2 18050286165312254957 3084891 72 17618496580332359636 335352 9 18410855464802976629 34934 24 18410848867369621935 350125 39 18410578374640319297 5104073 3 18339643463615101322 59755656 215 18409729534620730062 7364860 26 18340486785023831192 7832392 63 18411980230675019840 8809292 202 18261677064046111739 9709674 26 18412267211599844263 9981440 41 17400075769740449520 > <PUBCHEM_SHAPE_MULTIPOLES> 396.36 7.95 3.52 0.62 0 1.07 0 -3.13 0 0 0 0 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 835.939 > <PUBCHEM_SHAPE_VOLUME> 230 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2193: 1,3,4,6,7,9-Hexachlorodibenzofuran