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Showing structure for T3D2195: 1,3,4,6,8-Pentachlorodibenzofuran
55135 -OEChem-10171906173D 21 23 0 0 0 0 0 0 0999 V2000 0.7970 3.3215 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -2.5529 0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 -3.1682 -0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0116 -0.0246 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6545 1.8354 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 -1.5680 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5318 0.6451 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 -0.6403 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1138 -0.8889 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4196 1.7368 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 1.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 -0.9211 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3809 -1.4699 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7983 1.4856 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 0.1791 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2823 0.7920 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4688 -0.5923 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 2.4251 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 2.3267 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4796 -0.9977 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 14 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 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 55135 > <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 0.18 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 -0.18 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> 0000D75F00000001 > <PUBCHEM_MMFF94_ENERGY> 35.4353 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18336539499519765322 10608611 8 18338795727455334121 10616163 171 18339926016571197318 10967382 1 18338798918362496134 11132069 177 18410570682522216592 11471102 20 18338794507452305717 11578080 2 17058352916136069803 116883 192 18054232020903188166 12251169 10 18410859875686877523 12403259 226 18195523929122193705 12500047 106 18410851062398135831 13140716 1 18339633547021307192 14178342 30 18267005323248169952 14223421 5 18194119852921041395 14790565 3 18122915221908400456 15196674 1 18410855455849031748 15375462 6 17978229683897567199 15442244 35 18339642235201693290 15536298 74 18342738477637225414 16945 1 18266741466063848167 17492 89 18266458904635225506 17804303 29 18410296938317944108 19591789 44 17690566281914905904 200 152 17989481944172777623 20510252 161 18126000460236254848 20645477 70 18269835320028338623 20739085 24 17905919996818121457 21267235 1 18410582815646786507 21501502 16 18264490752929668893 221490 88 18192717966968860154 2334 1 18410575089148171142 23366157 5 17825663619665993860 23402539 116 18272080578648776668 23463225 33 18410011014029128998 23557571 272 18201445804133429870 23558518 356 18043813314816366577 23559900 14 18268138932484418417 2748010 2 18412262813779627782 335352 9 18338517443380569629 34934 24 18410851036697118210 350125 39 18265902534871725969 3545911 37 18412265021155389008 5104073 3 18338796822687689864 69090 78 18410570661458700287 7364860 26 18196653114842755920 74978 22 18410854386734477935 7832392 63 18411697698935907268 8809292 202 18261677089747363243 9709674 26 18412548738253312551 9981440 41 17399512823913300848 > <PUBCHEM_SHAPE_MULTIPOLES> 373.91 7.85 3.29 0.62 0.57 0.29 0 -0.18 0 -0.81 0 0 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 793.855 > <PUBCHEM_SHAPE_VOLUME> 215.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2195: 1,3,4,6,8-Pentachlorodibenzofuran