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Showing structure for T3D0509: 2,3',4,5,5'-Pentachlorobiphenyl
50101 -OEChem-10171906503D 22 23 0 0 0 0 0 0 0999 V2000 -0.3505 2.7975 -0.1190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6255 -2.5179 0.1083 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 -0.3954 -2.6835 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7925 -0.1631 2.7079 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1065 0.3554 -0.0142 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5934 0.0737 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 -0.0411 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 1.3128 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3519 -1.0980 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 -0.0449 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 -0.1497 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7451 -1.0312 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6292 1.3798 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 -0.2624 -1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9343 -0.1573 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3838 0.2077 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 -0.2660 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 -2.0665 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0036 0.0396 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 -0.1469 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1271 2.3465 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 -0.3536 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 12 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 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 17 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 50101 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 0.18 15 0.18 16 0.18 17 -0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 8 0.18 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 6 8 9 12 13 16 rings 6 7 10 11 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0000C3B500000001 > <PUBCHEM_MMFF94_ENERGY> 44.898 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 17822001008947004371 10465860 71 18337969955399221157 11132069 177 18342451543709407545 11471102 20 16056879126623172082 12236239 1 17603305933820324612 12553582 1 18335708264771711995 12788726 201 18114189579519293089 13009979 54 17677605372491666720 13083527 12 17480271888659012799 13140716 1 18338234998638068337 13296908 3 18060422429875337343 13538477 17 18113617876142336975 13544592 145 17703518705157911487 13583140 156 17910353318316919504 13760787 19 17240775007471452691 13760787 5 16805599283176376899 14115302 16 17748824116029234131 14289901 80 16056873645944332539 14386348 63 17989491813759859934 15219456 202 17418088827997782986 15342168 16 16342554323509192104 15375358 24 18060408119371094825 15375462 189 17821729450838653657 16752209 62 18262237703586663573 16945 1 18410011009982256909 18175812 5 17703789232130940277 18186145 218 17774726342231707409 19049666 15 17558834992271418920 19784866 34 16227194667529664500 19862831 5 17749681739415030750 200 152 16515676723921347193 20279233 1 17847059982328653503 204376 136 16055731322573024482 20600515 1 18340759399467387609 20645476 183 17458641050508905623 20715346 28 17703789236352080334 20871999 31 18336280032092681743 21065201 7 18342177743433365175 21486144 27 16702010998456952846 21639500 275 15792022215762187102 22112679 90 17895476929850597292 2255824 54 16298387933901571698 22943178 12 17704072888882582310 23048698 100 16805612442644695252 23175994 123 16271102405853914444 232386 152 18260537952793219995 23366157 5 17752764912080815597 23402539 116 18411693300894723175 23557571 272 18201438039075541440 23559900 14 18343025463014675302 23598291 2 17385442107276634126 2838139 119 15265955238830555779 31174 14 16630527302444615308 474 4 14691702468488819010 57096353 35 17531819059395304670 5902787 121 18335978782996596409 6049 1 17704080568558375192 621550 5 17416715512584916124 7364860 26 17982736573512552073 7615 1 17530678788701800356 77492 1 17603587408902536806 81228 2 18270410373431734617 90316 7 18261661572120498865 9981440 41 17251211757169975572 > <PUBCHEM_SHAPE_MULTIPOLES> 359.2 8.64 1.88 1.87 2.94 0.53 -0.05 -2.17 -0.1 2.23 0.05 -4.19 -0.32 0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 732.8 > <PUBCHEM_SHAPE_VOLUME> 202 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0509: 2,3',4,5,5'-Pentachlorobiphenyl