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Showing structure for T3D2042: Heptabromobiphenyl Ether
3034400 -OEChem-10171906163D 23 24 0 0 0 0 0 0 0999 V2000 0.3778 -2.8231 -0.7859 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3781 2.8228 -0.7868 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5687 2.8838 0.2871 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -2.8838 0.2887 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1606 0.0000 0.8235 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.3991 -0.0017 -2.3697 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.7804 0.0002 0.1156 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 -0.0001 -1.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 -0.0002 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 -1.2080 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3535 1.2080 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 0.0000 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 1.2080 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6752 -1.2081 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 0.0000 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9391 0.0000 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 0.0002 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9137 0.0005 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1849 0.0007 2.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5366 0.0009 1.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 0.0002 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8925 0.0010 3.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2791 0.0012 2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3034400 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.11 10 0.11 11 0.11 12 0.08 13 0.11 14 0.11 15 0.11 16 0.11 17 -0.15 18 0.11 19 -0.15 2 -0.11 20 -0.15 21 0.15 22 0.15 23 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.11 7 -0.11 8 -0.17 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 1 7 hydrophobe 1 8 acceptor 6 12 16 17 18 19 20 rings 6 9 10 11 13 14 15 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> 002E4D2000000001 > <PUBCHEM_MMFF94_ENERGY> 73.5278 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.753 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18187096035272394296 10498660 4 15338573638942348241 1100329 8 13936569246672705481 11370993 70 18410580604371820483 11471102 22 18335425651417482896 11582403 64 16668744230276140773 11640471 11 17632029584422329473 11725454 13 17244380318904601069 11796584 16 16298391249115190674 12011746 2 18335430049685734998 12236239 1 17704069594774411719 12390115 104 17764318627847859352 12403259 327 16733818834403315664 12553582 1 18339926987819232430 12633257 1 18041576813470507345 13134695 92 18334575715923179532 13140716 1 18266171924226989344 13533116 47 18409736144907526195 13583140 156 17531510062452458970 13965767 371 16768770995101253657 14341114 328 16917062248345408818 14386348 63 17748830704366693283 14739800 52 16629664259110785618 14787075 74 17630324379580134567 14790565 3 17612323248372882148 16752209 62 15068334623485789165 16945 1 18410852162405590492 17349148 13 18131628972112508615 17804303 29 16298392387529417225 1813 80 17914068507941183318 19049666 15 17676762068210563781 200 152 18343579616959340123 204376 136 18341336707332390166 20511986 3 17774991380664157505 20600515 1 16588302761260466260 20645477 70 18334292046102233286 20715895 44 17412480030913605209 20739085 24 18199196092391352966 21033648 29 17822277007408103781 21065201 7 16443064984797564715 23175994 123 18040720242425882069 23184049 59 18411703179577869206 2334 1 17905598154065488710 23526113 38 17896301554717555772 23557571 272 17022900133939022229 23558518 356 17826794737757660876 23559900 14 16588035622926780494 2748010 2 18051398579934112694 2838139 119 18196089938105946049 31174 14 18408885101490728494 3472631 163 16056606430412208081 350125 39 17617665800724719940 4340502 62 18342470257404610435 474 4 18201723976364588418 6034566 193 17684934995996766172 633830 44 18059590134201965836 77492 1 17703789223577851023 81228 2 17682412350912486220 8272917 22 18342184336408358407 > <PUBCHEM_SHAPE_MULTIPOLES> 447.32 9.89 2.86 1.65 4.67 0 0.09 0 2.18 -4.3 -0.58 2.13 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 861.721 > <PUBCHEM_SHAPE_VOLUME> 286.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2042: Heptabromobiphenyl Ether