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Showing structure for T3D2067: 1,2,9-Trichlorodibenzo-p-dioxin
158068 -OEChem-10171906193D 22 24 0 0 0 0 0 0 0999 V2000 -2.2126 -2.5421 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 -2.8345 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8680 -0.7318 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 -0.9877 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4159 1.8603 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8785 -0.1854 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7898 1.2058 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4401 -0.3333 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5288 1.0581 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1259 -0.8087 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 -1.1099 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7762 1.6813 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2854 -0.0329 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1966 1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8469 -0.4876 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 0.9056 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8862 3.0671 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 2.7650 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0917 1.9775 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7622 -1.0744 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9097 1.3865 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 3 14 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 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 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 158068 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.18 10 0.18 11 -0.15 12 0.18 13 -0.15 14 0.18 15 -0.15 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> 0002697400000001 > <PUBCHEM_MMFF94_ENERGY> 48.391 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.449 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410570669590121164 10616163 171 18411703230959682454 10967382 1 18410573993778393446 10980938 120 18410294696692921834 11132069 177 18410005576495271240 11471102 20 18410290332900725564 11806522 49 18409165545453644629 12251169 10 18411982468141848047 12553582 1 18411973689307965799 13140716 1 18123747822797971160 13221675 6 18410855477318606475 13380535 76 18409448106804107434 14115302 16 18041568043426850375 14144814 61 18410856525285352080 14178342 30 18338221726777550160 14576447 43 18056464270200140439 14790565 3 17616545389860460853 15196674 1 18410573955187095233 15375462 6 18410856563971725766 15442244 35 18195246611810780778 15536298 74 18342175544757996364 16945 1 18410575110448927812 17492 89 18339079281238979179 17834074 16 18410576192770071955 18186145 218 18265053539626918756 19107657 46 18410855481808876134 19591789 44 18337674083935064827 200 152 18130499799804336501 20510252 161 18272090457421866633 20645477 70 18411416185310064775 21267235 1 18410864256311179606 21501502 16 18339925917823307496 221490 88 18337117769732483138 2334 1 17689999354763622788 23402539 116 18271518771863252077 23463225 33 18410293571253325676 23557571 272 18202292394027824356 23559900 14 18268705018207038338 2748010 2 18265332802695471948 2871803 45 18408319999220673743 3312278 4 18411984701545973568 335352 9 17978229357232068213 33824 294 18410009953293838098 34934 24 18411411851751139023 474 4 17313956358465166652 5104073 3 18411136892260864401 69090 78 18412260645042747703 7364860 26 18341331098543087878 8809292 202 18261958551934078555 9709674 26 18411423890481536574 > <PUBCHEM_SHAPE_MULTIPOLES> 343.72 7.69 2.64 0.61 1.85 1.12 0 0.88 0 -0.41 0 0.01 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 742.084 > <PUBCHEM_SHAPE_VOLUME> 190.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2067: 1,2,9-Trichlorodibenzo-p-dioxin