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Showing structure for T3D2236: 2,3,4,7-Tetrachlorodibenzofuran
55111 -OEChem-10171907123D 21 23 0 0 0 0 0 0 0999 V2000 -2.2807 -2.8759 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8998 2.3798 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6505 -0.7168 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4918 -0.4544 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4511 -1.4950 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3149 0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1103 0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6648 -0.7140 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 -0.6593 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 1.5914 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 1.6770 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9783 -1.1804 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 -1.0600 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 1.1524 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9842 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4424 1.3046 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8182 -0.0405 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1016 2.6505 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 2.7272 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1332 -2.1097 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1977 2.0875 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 17 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 13 20 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 55111 > <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 -0.15 14 0.18 15 0.18 16 -0.15 17 0.18 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> 0000D74700000001 > <PUBCHEM_MMFF94_ENERGY> 34.1131 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18408314484852028306 10411042 1 17978229684130546131 10608611 8 18412260661843101120 10616163 171 18411702118600244934 10967382 1 18410855473023684647 11132069 177 18339355374372910328 11578080 2 16915084373388328051 12236239 1 17894914006188848762 12251169 10 18409730668381007762 12390115 104 18128273215580479625 12403259 415 18272082812047945688 12500047 106 18411413986291843369 12507560 40 18272082833986784824 13140716 1 18267308818570004659 13288520 33 18412829079521628638 13380535 76 18341331102363282183 13675066 3 18131627911624403346 15042514 8 18265900344602533027 15196674 1 18410856555619466656 15442244 35 18337669707363117410 15536298 74 18341894134385299152 16945 1 18410575063214681159 17802600 8 18411415128811218360 17804303 29 18411703179688807820 18186145 218 18337953381046689524 200 152 17989484125757720500 20510252 161 18271810099284229057 20645477 56 18410014295326432685 20645477 70 16916797232242409686 21267235 1 18410019848497593818 21501502 16 18336548321477419868 221490 88 18265339589260679842 23175994 123 17203615895382316392 23402539 116 18342731936539034671 23402655 69 18342452591259792029 23463225 33 18408040715030679388 23557571 272 18273222992863043492 23558518 356 18116155652269611760 23559900 14 18341044237519327576 2748010 2 18268146629033884901 335352 9 18338516309804622076 34934 24 18337386042121851834 350125 39 18410296942681651993 3545911 37 18341051835026115800 4214541 1 18410573976635590432 474 4 17169277133835569852 5104073 3 18410292506186028072 54173680 148 18265335199519649923 559249 180 18335978658664428666 633830 44 17167867478266099752 69090 78 18413105078483803447 7364860 26 18196371407964256470 77779 3 18410294726799981820 8809292 202 18262802981053773706 9709674 26 18342181059137737366 > <PUBCHEM_SHAPE_MULTIPOLES> 351.46 9.04 2.4 0.62 5.03 0.34 0 -0.35 0 -2.26 0 -0.01 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 753.58 > <PUBCHEM_SHAPE_VOLUME> 200.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2236: 2,3,4,7-Tetrachlorodibenzofuran