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Showing structure for FDB016614 (1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene)
154083 -OEChem-09042108303D 23 24 0 0 0 0 0 0 0999 V2000 0.9536 0.7708 -2.8686 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 0.7481 2.8735 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.7363 2.9112 0.0099 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3138 -1.4573 -0.0038 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.9255 -2.3254 -0.0081 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0763 1.2797 0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 0.6539 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1861 0.4883 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7639 0.3512 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7624 0.3411 1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4696 1.0346 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 -0.8963 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0074 -0.2808 -1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0059 -0.2908 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6284 -0.6017 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5844 0.1963 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 -1.7347 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 -1.1884 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 -1.4036 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 -0.5243 -2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 -0.5418 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5861 0.6205 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9848 -2.8117 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 154083 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.11 10 0.11 11 0.11 12 -0.15 13 -0.15 14 -0.15 15 0.11 16 -0.15 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 -0.17 7 0.08 8 0.08 9 0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 acceptor 6 7 9 10 13 14 15 rings 6 8 11 12 16 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> 000259E300000001 > <PUBCHEM_MMFF94_ENERGY> 54.8788 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.599 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 250 17846494795166574738 11471102 22 16343986888428312824 11578080 2 17315880426188274644 11582403 64 16331811884262954017 11796584 16 18197498416283956310 12236239 1 17749114352633863300 12293681 4 17202771380358481721 12363563 72 18269839877616068639 124424 183 17631722769107047264 12500047 106 18268424629435053940 12596599 1 17167869685478448026 12633257 1 16916788547328218335 13009979 54 18114756987548047397 13134695 92 16701727285897545504 13583140 156 17774708784410643870 14115302 16 17895757438565213231 14294032 229 17972872572129296981 14341114 328 11383823858107326574 15210252 30 12685079389416526430 16752209 62 18187630424052142659 16945 1 18410573946570793377 17804303 29 18343581849962643027 18186145 218 15719683116714471044 18219364 16 16415189061987574405 19049666 15 17631176281694654153 19422 9 17967257481106735992 19784866 135 18411138039212479579 19862831 5 17095520720864226043 20600515 1 18058178223991690424 21637258 2 18335128792111154170 22112679 90 17531794758565360680 23175994 123 17203609255294428408 23184049 59 15554445189356368524 23402539 116 18342731893600080181 23419403 2 16245112411926584461 23503958 8 18408601431247835059 23526113 38 17273412772901225577 23557571 272 18130228155670442013 23559900 14 18341039783226791456 23598288 3 18041860419395061589 23598291 2 17749401355275585020 238 59 14924216179344766323 3060560 45 15430309295567059994 31174 14 17202762751573608537 312423 11 18041576822382350637 474 4 16952264354760505244 568465 68 17346601876326388502 59755656 215 18339074883635105919 6049 1 18060128860487155313 6992083 37 17822860758019995605 77492 1 17676490518676550660 7970288 3 18264770033606431163 > <PUBCHEM_SHAPE_MULTIPOLES> 394.27 8.8 2.27 2.06 1.1 0.4 0.01 -6.09 -0.03 -3.24 -0.01 1.78 0.88 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 776.722 > <PUBCHEM_SHAPE_VOLUME> 247.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016614 (1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene)