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Showing structure for T3D0162: 1,2,3,4,6,7,8,9-Octachlorodibenzofuran
38200 -OEChem-03232317303D 21 23 0 0 0 0 0 0 0999 V2000 1.3980 2.9638 0.4285 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 2.9632 -0.4296 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7598 -3.1044 -0.0211 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 -3.1045 0.0216 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 2.1313 -0.0259 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3374 2.1314 0.0270 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0776 -0.9080 -0.0383 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0776 -0.9078 0.0372 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 0.3559 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 0.3559 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 -0.9816 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 -0.9817 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 1.3399 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 1.3399 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 -1.4154 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4207 -1.4154 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 0.9340 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0599 0.9341 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.4200 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4022 -0.4201 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 38200 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 12 0.14 13 0.14 14 0.18 15 0.18 16 0.18 17 0.18 18 0.18 19 0.18 2 -0.18 20 0.18 21 0.18 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.18 8 -0.18 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 9 acceptor 5 9 10 11 12 13 rings 6 10 12 14 16 18 20 rings 6 11 13 15 17 19 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 0000953800000001 > <PUBCHEM_MMFF94_ENERGY> 66.0293 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410853261105192068 10616163 171 18411983576265152670 10967382 1 18410855485908534563 1100329 8 17546727049999193320 11471102 20 18411416254234905886 11578080 2 17202179984525130227 12403259 226 18410286999774365485 12553582 1 18410845564529241294 13140716 1 18195525019890678968 14178342 30 18338782511956658504 14223421 5 18411135869963539042 14790565 3 18410864251926976737 14866123 147 17045991819574454450 15196674 1 18410575088958416480 15375462 6 18410575123365296470 15442244 35 18266740173479314626 15536298 74 18341895212284777952 16945 1 18410568491888305542 17492 89 18410292467516114395 17804303 29 18410858745836373492 1813 80 17167865261603753900 19591789 44 18410573989446418437 200 152 18060134340775428843 20510252 161 18341896251777653257 20645477 70 18273500061351138134 21267235 1 18410582785539843398 21421861 104 18114456756575886058 21501502 16 18410291414963393734 221490 88 18337678632326393954 23227448 37 18412543232225993381 2334 1 17978228592748968613 23366157 5 18113902628891517298 23402539 116 18342450440129750479 23557571 272 18272378563421510526 23558518 356 18187931753992697883 23559900 14 18269833130169867874 238 59 16092872468460950493 2748010 2 18050283962004471197 335352 9 18338798901230334004 34934 24 18410569587105017995 350125 39 18410014295178837036 4214541 1 18410856538186065089 474 4 17604153747928364660 5104073 3 18410293605407356088 59755656 215 18409448111083036414 7364860 26 18412826910673881330 7832392 63 18411979148311476306 9709674 26 18412267211594569511 9981440 41 17471851880296063264 > <PUBCHEM_SHAPE_MULTIPOLES> 441.26 9.07 3.71 0.65 0 0.01 0 0.52 0 0 0 0 -0.07 0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 915.718 > <PUBCHEM_SHAPE_VOLUME> 260.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0162: 1,2,3,4,6,7,8,9-Octachlorodibenzofuran