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Showing structure for T3D1938: 2,3,3',4,5,5'-Hexabromobiphenyl
153899 -OEChem-10171908133D 22 23 0 0 0 0 0 0 0999 V2000 -0.1963 -2.7538 0.0078 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5539 -2.6626 0.0066 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.2194 3.1249 -0.0051 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1072 0.3044 -0.0037 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 0.1592 2.8447 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0876 0.1412 -2.8455 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3967 0.0979 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0504 0.1140 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 -1.0833 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0536 1.3309 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7477 0.1186 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7479 0.1267 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5379 -1.0313 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4476 1.3830 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1897 0.2019 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1427 0.1439 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1425 0.1358 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8401 0.1485 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4731 2.2524 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 0.1090 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 0.1232 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 0.1615 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 12 21 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 18 2 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 153899 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 0.11 14 0.11 15 0.11 16 0.11 17 0.11 18 -0.15 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.11 9 0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 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> 0002592B00000001 > <PUBCHEM_MMFF94_ENERGY> 55.1045 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.601 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18198882804644499474 10498660 4 18408890663183220309 11132069 177 18343300392524491171 11582403 64 16766985439804851264 11725454 13 17271970286897398368 12236239 1 17676205775466864228 12390115 104 18056214483750998529 12403259 415 17989203716012378000 12553582 1 18192720157692818667 12788726 201 17751934750394260763 13140716 1 18266739267900475033 13538477 17 18041560337965507099 13544592 145 17775578528041201455 13583140 156 17845351346018313378 14178342 30 18337099086360663819 14739800 52 18191014798316184520 15042514 8 18337107973286776851 15219456 202 17346314938103707146 15342168 16 14997150110088809830 15842332 3 17676488341386380152 16752209 62 18336266833420946783 16945 1 18410575076774764293 18186145 218 17846223211045976344 18915476 22 16486976241222347582 19049666 15 17775011128775792418 19422 9 17675922118610026130 200 152 16443052898664713001 20510252 161 18343303707959682073 20600515 1 18342448283697958881 20645476 183 17531821279941031631 20645477 56 17703781552671425249 20645477 70 14923936843388434624 20693207 138 17488761063318028326 20871999 31 18269014070931380324 21065201 7 18342460330969953934 22112679 90 17895189995975702196 22182313 1 17775565338444587436 2255824 54 16443345365164205034 22943178 12 17703792522186626196 2334 1 17978228584976731017 23366157 5 17681560238370799843 23402539 116 18411695530072459679 23526113 38 17489588948171016346 23557571 272 18202845439602395424 23559900 14 18272940427280988486 23598291 2 17676209078502540926 25147074 1 17748544848871396172 312423 11 17603308141665617002 350125 39 17978234864018379777 4072396 5 18260817173450163891 474 4 16516547636447927468 495365 180 17346308268093635222 573450 72 18187634799911576576 6049 1 17703519856214382272 633830 44 17274821294778612385 7615 1 17676481757185860100 77492 1 17676205779751256036 8272917 22 16443063863647673962 88987 49 18410291393752476836 > <PUBCHEM_SHAPE_MULTIPOLES> 406.09 9.44 2.57 2.01 0.21 0.37 0 -1.46 -0.01 4.26 0 -5.1 -0.22 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 787.83 > <PUBCHEM_SHAPE_VOLUME> 249.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1938: 2,3,3',4,5,5'-Hexabromobiphenyl