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Showing structure for T3D2239: 2,3,6,7-Tetrachlorodibenzofuran
42136 -OEChem-10171906223D 21 23 0 0 0 0 0 0 0999 V2000 3.2630 -2.3379 -0.0015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5071 1.7915 -0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8067 -1.4184 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1935 0.2735 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 -1.4742 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 0.5362 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6896 0.7563 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8911 -0.8445 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2748 -0.5060 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 1.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5314 1.8838 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1330 -1.4775 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6504 -0.7300 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1273 0.7451 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 1.6899 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 -0.6457 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4666 0.4049 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 2.4348 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 2.8894 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2092 -2.5592 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 2.5664 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 16 1 0 0 0 0 4 17 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 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 42136 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.18 14 0.18 15 -0.15 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 -0.28 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 12 14 16 rings 6 7 9 11 13 15 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> 0000A49800000001 > <PUBCHEM_MMFF94_ENERGY> 33.6671 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18271235050233822287 10411042 1 16754095633713389479 10608611 8 18410853287075579353 10616163 171 18340770450165110463 10967382 1 18410575131949962662 11132069 177 18410290289692693672 11471102 20 18339075991066456204 11806522 49 18408885156792592390 12236239 1 18040434395879098808 12403259 415 18272647995294664176 13140716 1 18339358544021812688 14144814 61 18410573985167275536 14325111 11 18410855473166291333 14790565 3 18264777730445957204 14866123 147 17046837344010906962 15196674 1 18410855438663939783 15219456 202 18411702071365550007 15442244 35 18339643313417754728 15536298 74 18342175540510612262 16945 1 18266740362536788966 17492 89 18411982447005557151 17802600 8 18410852204601227041 1813 80 17168145607563241326 18186145 218 17894627020141570767 200 152 18131630110157132813 20510252 161 18343586252710349033 20645477 70 18342175514361351534 21267235 1 18338525225866818167 21421861 104 17750787736934028090 21501502 16 18411138034832771589 221490 88 18408892840515647163 23402539 116 18343295972544402677 23402655 69 18341891866252261421 23463225 33 18410292488974210646 23557571 272 18201727279141639629 23559900 14 18341891836477659930 2748010 2 18410011035224442732 335352 9 18194682570867068831 34934 24 18412257325127882494 350125 39 18410578426427671297 3545911 37 18411702071265498553 4214541 1 18410855456197392737 474 4 17169556426847594324 4990 188 18130798858134434164 5104073 3 18410855434569465987 633830 44 17313110726242691377 69090 78 18270960249504498807 7364860 26 18413670219065594578 77779 3 18410576184464870017 9709674 26 18409735079349850739 9981440 41 17109036167255263496 > <PUBCHEM_SHAPE_MULTIPOLES> 351.46 9.42 2.21 0.62 1.01 0.22 0 0.09 0 0.07 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 753.534 > <PUBCHEM_SHAPE_VOLUME> 200.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2239: 2,3,6,7-Tetrachlorodibenzofuran