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Showing structure for T3D2152: 1,2,3,4-Tetrachlorodibenzofuran
35331 -OEChem-03262301003D 21 23 0 0 0 0 0 0 0999 V2000 -0.4565 3.0332 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 -3.0594 0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5376 2.1851 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2855 -0.8745 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 -1.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0697 0.4175 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4953 0.4297 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 -0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 -0.9045 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9445 1.3929 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6232 -1.3682 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4927 1.4222 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2824 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 -1.3270 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6131 -0.3813 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8374 1.0278 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1912 -0.3233 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2598 2.4812 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 -2.3771 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6165 1.7859 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2426 -0.6004 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 9 14 2 0 0 0 0 10 13 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 35331 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 0.18 11 0.18 12 -0.15 13 0.18 14 -0.15 15 0.18 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.28 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 5 acceptor 5 5 6 7 8 9 rings 6 6 8 10 11 13 15 rings 6 7 9 12 14 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> 00008A0300000001 > <PUBCHEM_MMFF94_ENERGY> 38.832 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17906172106834527042 10608611 8 18412260640594968544 10616163 171 18339927112025091734 10967382 1 18410855494509025158 11132069 177 18339355370257284600 11578080 2 16842746416812482091 12173636 292 18338513015507067045 13140716 1 18410008806210236906 13380535 76 18341611447631692702 138480 1 16249128386826647937 14790565 3 18124604080854607769 15196674 1 18410855438801258724 15309172 13 18267313032001285881 15442244 35 18265330599931279930 15536298 74 18342176670097437220 16945 1 18266740186306109698 17804303 29 18340208492839062718 18186145 218 18268149768755419508 193761 8 17546164563701532806 19591789 44 18410576154474244371 19868273 325 18409727399868775477 200 152 18131060546386560117 20510252 161 18343022159989691321 21029758 11 18341888628258415589 21029758 27 18261120715884542685 21267235 1 18410020943814552514 21501502 16 18410291393810323642 2334 1 18410856606910810082 23402539 116 18343292674415564903 23463225 33 18408886252309822780 23557571 272 18272661155501285260 23559900 14 18270960151389988482 238 59 16093438703827041333 2748010 2 18340767156066937014 335352 9 18194401087342634582 34934 24 18338509858500200354 474 4 17168997849413402052 5104073 3 18410572855896891088 537710 114 18336834194226530037 54173680 148 18337955717614549371 69090 78 18412260640558051719 7364860 26 17980481487832464681 8809292 202 18262520410849911530 9709674 26 18341899575761035142 > <PUBCHEM_SHAPE_MULTIPOLES> 351.46 6.99 2.98 0.62 1.92 0.26 0 -0.15 0 -1.94 0 -0.03 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 755.454 > <PUBCHEM_SHAPE_VOLUME> 198.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2152: 1,2,3,4-Tetrachlorodibenzofuran