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Showing structure for T3D0456: 2,3',4,5-Tetrachlorobiphenyl
91717 -OEChem-10171906463D 22 23 0 0 0 0 0 0 0999 V2000 -0.0986 -2.7841 0.1244 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 2.5062 -0.0763 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8575 -0.3567 0.3619 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 0.5529 2.0624 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 -0.0721 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0626 0.0430 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9967 -1.3066 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 1.0939 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8763 0.2216 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 -0.0251 -1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5243 1.0262 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 -1.3744 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 -0.2079 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 0.3324 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 0.0860 -1.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8266 0.2648 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 2.0587 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 0.2745 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 -0.1645 -2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8664 -2.3375 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 0.0330 -2.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 0.3497 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 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 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 15 2 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91717 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 6 3 5 1 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 0.18 14 0.18 15 -0.15 16 -0.15 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 7 0.18 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 5 7 8 11 12 13 rings 6 6 9 10 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0001664500000002 > <PUBCHEM_MMFF94_ENERGY> 44.1981 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18131068242541108784 10646746 165 18341332201811690752 11132069 177 18272654588506819363 11725454 13 17415524732691045320 12236239 1 17530685428752751964 12403259 415 18130791139793541632 12500047 106 18413389835005400030 12788726 201 17463145865280160434 13140716 1 18192721270331389555 13538477 17 17822578342323990898 13581323 91 18334011709228273134 14178342 30 18263363603519905857 15042514 8 18263930015354611699 15219456 202 17632578262225767228 15342168 16 16342852303976662304 15375358 24 17917423233433063072 15669948 3 18189342440512496070 16752209 62 18335424577549227319 16945 1 18408892853911972567 18186145 218 17917158212249060568 19049666 15 17916878906515599502 19422 9 17385725807046053378 200 152 15936684939037858969 20279233 1 17917998295236314190 20510252 161 18342745104624226345 20645476 183 17314523705963977687 20645477 56 17988640838993909193 20645477 70 16486983868968188884 21065201 7 18411987948699693262 212916 134 18339630166480826312 21501502 16 18192153690292582891 21639500 275 15697991968554316648 23048698 100 16732704973336775917 23366157 5 17679873608908498587 23402539 116 18340758334541857887 23526113 38 17773339901330270910 23557571 272 18272098187941051548 23559900 14 18271533001116329574 2748010 2 18119540834340101511 3268164 11 18342170064664804229 4072396 5 18186794773618896619 43471831 8 18334294228156960715 45790113 50 15574429916618198870 465052 167 17386582374408212451 495365 180 17560510703979906590 5104073 3 18267026064104315139 573450 72 18040429988609761001 633830 44 17703509896159063457 69090 78 17632577175694234183 7364860 26 18053383189025854703 77492 1 17530686536822620380 81228 2 17910112743839774259 88987 49 18338519741689174254 90316 7 17676760989973813044 > <PUBCHEM_SHAPE_MULTIPOLES> 336.75 8.22 1.97 1.35 0.55 0.55 0.04 -2.44 1.96 1.98 0.11 -2.17 -0.19 0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 693.873 > <PUBCHEM_SHAPE_VOLUME> 187 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0456: 2,3',4,5-Tetrachlorobiphenyl