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Showing structure for T3D2071: 1,2,3-Trichlorodibenzo-p-dioxin
91654 -OEChem-10171906143D 22 24 0 0 0 0 0 0 0999 V2000 -1.7433 -2.8726 0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4159 -1.1615 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2036 2.0225 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -1.2814 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 1.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4546 -0.4949 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3855 0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 -0.6101 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 0.7823 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 -1.1357 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5543 1.6577 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0348 -1.3704 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 1.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8634 -0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 1.0180 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3438 0.6637 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4886 2.7433 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9885 -2.4557 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2351 2.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1881 -1.3184 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3109 1.1581 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91654 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 -0.15 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 22 0.15 3 -0.18 4 -0.17 5 -0.17 6 0.08 7 0.08 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 4 acceptor 1 5 acceptor 6 4 5 6 7 8 9 rings 6 6 7 10 11 14 15 rings 6 8 9 12 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> 0001660600000001 > <PUBCHEM_MMFF94_ENERGY> 49.8526 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.449 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18411408488818159027 10608611 8 18411978083223254232 10616163 171 18339927124946916902 10967382 1 18410575119165397990 11132069 177 18411132533132795744 11471102 20 18411978027657555428 11578080 2 16914804002065361603 12173636 292 18338513037087353093 12403814 3 17748542632647374261 12500047 106 18411975862477099448 13140716 1 18266173937664675200 13221675 6 18409728473694982522 13380535 76 18341894047937340191 14115302 16 18041566952183605191 14144814 61 18410292501790560346 14790565 3 18124602981327136305 15042514 8 18265338498598151107 15196674 1 18410575076099563556 15309172 13 18339370656219957977 15375358 24 18272368650842765022 15442244 35 18337952290573265706 15536298 74 18342175566327778376 16945 1 18338517567997937285 17804303 29 18412829079437362404 18186145 218 18260825951841064532 19591789 44 18409730625595280915 200 152 18060131051226099709 20510252 161 18272091582687253065 20645477 70 18270961232872629342 21029758 11 18343296007399980513 21267235 1 18410301327922349990 21501502 16 18410011061226341972 221490 88 18337398265735919850 23402539 116 18343013424427137903 23402655 69 18413387614227765620 23463225 33 18408604751674110636 23557571 272 18272942643273116540 23559900 14 18342737369809937198 2748010 2 18338520741925943767 2871803 45 18334288790464236351 335352 9 18266741277370143678 34934 24 18409724050242482650 350125 39 18410859876177864745 4214541 1 18410573976566856256 474 4 17169277133919894436 5104073 3 18410573968034964392 54173680 148 18265335203835748715 559249 180 18335414613462756866 69090 78 18410852140324183343 7364860 26 18268710700428068208 77779 3 18410576179969546596 8809292 202 18262520415208169346 9709674 26 18341618117937806886 > <PUBCHEM_SHAPE_MULTIPOLES> 343.72 8.39 2.41 0.61 1.78 0.66 0 -0.86 0 -1.73 0 -0.03 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 741.862 > <PUBCHEM_SHAPE_VOLUME> 190.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2071: 1,2,3-Trichlorodibenzo-p-dioxin