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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D2060: 1,3,7-Trichlorodibenzo-p-dioxin
48888 -OEChem-10171907083D 22 24 0 0 0 0 0 0 0999 V2000 -2.4815 2.9550 0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8001 -1.9032 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 -1.1844 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 1.4328 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 -1.4138 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 0.6224 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3494 -0.6035 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 0.7871 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3187 1.2366 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1205 -1.5532 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6013 -1.2177 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 1.5721 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4726 0.4525 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 -0.9401 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7552 -0.4335 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6562 0.9590 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0359 -2.6373 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 -2.3028 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 2.6563 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4525 0.9254 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5489 1.5795 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 48888 > <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 -0.15 15 0.18 16 0.18 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> 0000BEF800000001 > <PUBCHEM_MMFF94_ENERGY> 45.8096 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.449 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18339353085245252546 10608611 8 18412541007354182728 10616163 171 18411982425234795447 10967382 1 18194401319001784327 11471102 20 18337669814768863878 11806522 49 18336264634254870191 12032990 46 18410576209965693930 12403259 226 18341044198416410881 12507560 40 18272926138014692672 12916754 54 18412266155179852985 13140716 1 18339355241339856528 13288520 33 18412266108214859038 13583140 156 14692574278035490451 13675066 3 18060129921723462826 138480 1 15672667595858359049 13862211 1 18411415146049577567 14115302 16 17677056870376088791 14144814 61 18410855455901805384 14790565 3 15307051083451519579 15042514 8 18339081617838292783 15196674 1 18410855477318638948 15442244 35 18265331712106036146 15536298 74 18341894121484423624 16945 1 18338799038727179397 17492 89 18410573946529381491 17802600 8 18412541028702048408 17804303 29 18412829079405629436 18186145 218 17821721754215125822 19422 9 18334861614805797636 200 152 18202280324974504567 20510252 161 18342739619850639217 20645477 70 18411701006604382166 21267235 1 18410582798509219266 21501502 16 18409451366642061032 221490 88 18336552719624092890 2306618 200 18201726115654116609 23175994 123 17203610354922003280 23402539 116 18343577473923958887 23463225 33 18408886243667134196 23557571 272 18272940396646505005 23559900 14 18412818101670005904 2748010 2 18411698768382783645 2871803 45 18261667160083570507 312423 11 18261970616475970924 3286 77 18408882958186055484 335352 9 18266741281470075060 350125 39 18411141333183473840 4214541 1 18410856521180503084 465052 167 18198631119345240503 474 4 17096656602824022636 5104073 3 18412544318668123024 559249 180 18191300486365168354 69090 78 18272085028287720671 7364860 26 18268992175373065392 77779 3 18410576180254311772 8809292 202 18261115209225013386 9709674 26 18411143536681181230 9981440 41 17396704658795210976 > <PUBCHEM_SHAPE_MULTIPOLES> 343.72 9.08 2.41 0.61 3.93 1.14 0 -3.7 0 -1.94 0 -0.01 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 740.991 > <PUBCHEM_SHAPE_VOLUME> 191.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2060: 1,3,7-Trichlorodibenzo-p-dioxin