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Showing structure for T3D2144: 1,2,3,4,7,8,9-Heptachlorodibenzofuran
41510 -OEChem-03232318003D 21 23 0 0 0 0 0 0 0999 V2000 -1.0365 2.9043 0.4172 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7564 2.6856 -0.4206 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8677 -3.0418 -0.0137 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0316 2.3009 -0.0373 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -0.6711 -0.0343 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 1.6112 0.0367 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 -1.5198 0.0385 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 -1.9472 0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5562 0.2481 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 0.1368 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 -1.0555 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 -1.2266 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4821 1.3076 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 1.0393 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 -1.3845 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 -1.7624 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8511 1.0078 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2980 -0.3156 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2501 0.5299 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 -0.8467 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5872 -2.8354 0.0232 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 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 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 41510 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 11 0.14 12 0.14 13 0.18 14 0.18 15 0.18 16 -0.15 17 0.18 18 0.18 19 0.18 2 -0.18 20 0.18 21 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.18 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 8 acceptor 5 8 9 10 11 12 rings 6 10 12 14 16 19 20 rings 6 9 11 13 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0000A22600000001 > <PUBCHEM_MMFF94_ENERGY> 63.1207 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17906452482605526071 10608611 8 18411134731844866760 10616163 171 18339645667002154991 10967382 1 18410855498809267205 1100329 8 18410857616218023624 11471102 20 18410008862166280166 11578080 2 17130129035144559059 12403259 226 18410851092220684057 13140716 1 18411704304632395739 138480 1 15096206817342072112 14341114 176 18409173233186758587 14790565 3 18053108315815259513 15196674 1 18410573968093187076 15442244 35 18410010992738960826 15536298 74 18413670219060176916 16945 1 18339649927593719327 17492 89 18337954596876485602 17804303 29 18340488876640859548 1813 80 17240201007025939716 19591789 44 18411138086404365475 200 152 18130782348063844119 20510252 161 18343022147310478769 21029758 11 18342168991002055441 21267235 1 18410582768370549707 21501502 16 18409168843703678334 221490 88 18263932201207673898 23227448 37 18411698794432026069 2334 1 18267022945498971975 23366157 5 17969220208695456564 23402539 116 18269828740116841885 23557571 272 18201726145259704500 23558518 356 18188495786256817691 23559900 14 18342735192277316512 2748010 2 18340484585694198309 335352 9 18338516309604265948 34934 24 18411131480860734699 350125 39 18410015463594512393 3545911 37 18410856598590011300 4214541 1 18410855430084496238 474 4 17604154838929140148 5104073 3 18410573972435472184 633830 44 17168150035479370152 7364860 26 18340768251505468320 7832392 63 18410290285640150540 8809292 202 18334298686063858659 9709674 26 18341899558396556110 9981440 41 17541943534753603664 > <PUBCHEM_SHAPE_MULTIPOLES> 418.81 9.12 3.28 0.65 2.36 0.59 0 -0.97 -0.03 -1.03 0.02 0 0.07 -0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 875.797 > <PUBCHEM_SHAPE_VOLUME> 245.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2144: 1,2,3,4,7,8,9-Heptachlorodibenzofuran