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Showing structure for T3D2232: 2,3,4,6,8-Pentachlorodibenzofuran
49888 -OEChem-10171907123D 21 23 0 0 0 0 0 0 0999 V2000 -2.5710 -2.7560 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 -2.8942 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 2.5796 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8210 -0.4718 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6477 2.2651 0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 -1.5248 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 0.6413 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 0.5996 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 -0.6845 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3503 -0.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3954 1.6542 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 1.5538 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 -1.0793 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 -1.2208 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7481 1.2879 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 -0.0557 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3693 1.1089 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6719 -0.2546 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0952 2.6986 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8062 2.6148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 -0.5734 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 8 12 1 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 19 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 49888 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 0.14 11 -0.15 12 -0.15 13 0.18 14 0.18 15 0.18 16 0.18 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 -0.18 6 -0.28 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 6 acceptor 5 6 7 8 9 10 rings 6 7 9 11 13 15 16 rings 6 8 10 12 14 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0000C2E000000001 > <PUBCHEM_MMFF94_ENERGY> 34.9326 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 16177070789063406439 10608611 8 18410854347811130180 10616163 171 18339644550194801870 10967382 1 18410573989509884358 11471102 20 18411134762157375892 11578080 2 17169530949159207822 12173636 292 18411134749293638343 12390115 104 18200331943574384113 13140716 1 18336265626413401850 14178342 30 18337096964989568098 14790565 3 18053108320268534313 14866123 147 16614772120978510514 15196674 1 18410856525491314117 15219456 202 18410856533885901037 15375462 6 18411419544158768654 15442244 35 18267021657082805186 15536298 74 18413389817651210484 16945 1 18338517550754758086 17492 89 18410573955351346667 17804303 29 18266464204571588742 18186145 218 17822572690189026087 19591789 44 18337391513915572099 200 152 18060135448787261973 20510252 161 18270123538103301289 20645477 70 18201723929447204014 21267235 1 18410864243426342662 21501502 16 18411697668876300526 21618674 54 18410572903072893684 221490 88 18409456873186059322 2334 1 18410856572545822946 23366157 5 18113901529448415842 23402539 116 18265607878207737486 23402655 69 18342735200186983613 23463225 33 18338234864855791318 23557571 272 18272662263302453068 23558518 356 18187088398578267282 23559900 14 18270394963363239914 2748010 2 18410858750141773414 335352 9 18050567348267996247 34934 24 18338793524174008535 350125 39 18337957770497952116 3545911 37 18410013272992224052 4214541 1 18410856525359373857 474 4 17676774287630177236 5104073 3 18336548222550826065 58051976 378 18339643455062108868 69090 78 18411697682262511727 7364860 26 18412826859419331254 74978 22 18338798905604467642 77779 3 18410857625050362697 7832392 63 18410573959693065692 9709674 26 18412267211636702543 9981440 41 18264485268878911864 > <PUBCHEM_SHAPE_MULTIPOLES> 373.91 8.69 3.08 0.62 0.17 0.78 0 -2.54 0 -0.37 0 0.01 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 793.047 > <PUBCHEM_SHAPE_VOLUME> 215.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2232: 2,3,4,6,8-Pentachlorodibenzofuran