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Showing structure for T3D2228: 2,3,4,6,7,8-Hexabromodibenzofuran
526307 -OEChem-10171907463D 21 23 0 0 0 0 0 0 0999 V2000 2.7724 -2.9684 -0.0011 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.7723 -2.9686 0.0010 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.3449 2.6545 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.3446 2.6545 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2516 -0.6222 -0.0001 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.2519 -0.6220 -0.0009 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -1.4798 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 0.6664 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 -0.6711 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 -0.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 1.6505 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 1.6504 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 -1.1049 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -1.1047 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0601 1.2444 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 1.2446 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.1096 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 -0.1095 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4441 2.7018 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4439 2.7017 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 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 19 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 526307 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.11 10 0.14 11 0.14 12 -0.15 13 -0.15 14 0.11 15 0.11 16 0.11 17 0.11 18 0.11 19 0.11 2 -0.11 20 0.15 21 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.11 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 1 7 acceptor 5 7 8 9 10 11 rings 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 000807E300000001 > <PUBCHEM_MMFF94_ENERGY> 44.0053 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.951 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 16249128387422746891 10608611 8 18410572889935212896 10616163 171 18412263964588835135 10967382 1 18410855460165312423 11405975 8 18409165511146790512 12107183 9 17905888076346176211 12390115 104 18200049377792018297 12500047 106 18411133602437136553 13140716 1 18335981978230673210 14178342 30 18337377340322782210 14866123 147 16758606946484676442 15042514 8 18265337390549225795 15196674 1 18410573985151912356 15420108 30 15251317168897650496 15442244 35 18267303131922346322 15536298 74 18341332271021680436 16945 1 18410575084663221830 17492 89 18410855426154376835 1813 80 17095810914999172462 18186145 218 17822291219639125527 19591789 44 18337391518310792147 200 152 18059852861392890161 20510252 161 18198347453459935592 20645477 56 18261111816628104357 20645477 70 18273218586379572294 21065198 57 18410573976825358136 21267235 1 18410864260516469603 21421861 104 17679013791137032930 21501502 16 18410571794718143174 221490 88 18337961185519302386 22393880 68 18340495534167242460 23366157 5 18114183012893683338 23402539 116 18342450457430848031 23557571 272 18273220789296855285 23558518 356 18042411390093552050 23559900 14 18270114600782993994 245318 6 16449547954785997844 335352 9 18194402182332506719 34934 24 18338793408394546834 350125 39 18410295804430805577 3545911 37 18410575088958065726 4214541 1 18410856538312931973 474 4 17677055766875500916 5104073 3 18409167705500760289 543358 83 18339365141566313192 559249 180 18336823079019985970 58051976 100 18411138034785630438 59755656 215 18409730651364948542 69090 78 18411698790427397107 7364860 26 18412825764123504014 77779 3 18410576188469888356 7832392 63 18410853239857079028 9709674 26 18412548686613452199 9981440 41 18264766743723799184 > <PUBCHEM_SHAPE_MULTIPOLES> 420.8 10.56 3.41 0.66 0 0.56 0 -2.14 0 0 0 0 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 847.889 > <PUBCHEM_SHAPE_VOLUME> 261.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2228: 2,3,4,6,7,8-Hexabromodibenzofuran