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Showing structure for T3D2165: 1,2,3,7,8-Pentachlorodibenzofuran
42138 -OEChem-03272311343D 21 23 0 0 0 0 0 0 0999 V2000 -1.2274 2.7639 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 1.8442 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9467 -1.2755 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2763 2.1205 0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1531 -0.9802 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 -1.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 0.1582 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 0.1980 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 -1.1896 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1985 -1.1282 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 1.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 1.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3049 -1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 -1.5248 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 0.6707 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 -0.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 0.8415 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4881 -0.5024 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 2.2596 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 -2.7236 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 -2.5746 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 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 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 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 42138 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 0.14 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 0.18 16 0.18 17 0.18 18 0.18 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> 0000A49A00000001 > <PUBCHEM_MMFF94_ENERGY> 39.0861 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18409449171993154125 10608611 8 18411134731992624776 10967382 1 18338516464133241989 1100329 8 16970549915634054528 11132069 177 18412821369781071257 11471102 20 18410853304350160302 11578080 2 16663167279508824535 12236239 1 17895195472549530370 12390115 104 18271263675943287713 12403259 226 18411695470201626888 12403259 415 18411133640912864440 12403260 363 18410286987237149008 13140716 1 18409450267124918505 13288520 33 18412546491837398815 13862211 1 18410851083683672375 14790565 3 18412270514946646561 15196674 1 18410855468723592005 15442244 35 18193555567375391298 15536298 74 18413389860764426724 16945 1 18266459797972001159 17492 89 18337952294520846451 17802600 8 18411978057516370722 17804303 29 18411703166803665588 18186145 218 18040710359890574806 19591789 44 18411418453258453715 200 152 18060134336364410535 20510252 161 18341896298705983777 20645477 70 18342460344166384766 21029758 11 18341045320183187481 21267235 1 18410301314905637767 21501502 16 18411135818418676282 21652331 79 18410575127723677568 221490 88 18410018732148994794 2334 1 18338799025768333539 23402539 116 18341887472547950095 23402655 69 18343017774569528173 23463225 33 18408604772742654806 23557571 272 18272097092803161639 23559900 14 18270678645958486942 238 59 15876702958938270357 2748010 2 18411419548538131911 335352 9 18338797793202559700 34934 24 18267297810384130431 350125 39 18409731729691857388 3545911 37 18338518538940199021 4214541 1 18410855438653364289 474 4 17459475622931740940 5104073 3 18410012134736129752 58051976 378 18270397166137780300 69090 78 18343017813208714775 7097593 13 17537424141993259954 7364860 26 18341895225459836676 77779 3 18411139138433670786 9709674 26 18412269415081597406 9981440 41 17252309103728155688 > <PUBCHEM_SHAPE_MULTIPOLES> 373.91 9.45 2.54 0.62 1.75 1.07 0 -0.03 0 -0.43 0 0 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 793.801 > <PUBCHEM_SHAPE_VOLUME> 215.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2165: 1,2,3,7,8-Pentachlorodibenzofuran