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Showing structure for T3D0501: 2,3,3',5,6-Pentachlorobiphenyl
91719 -OEChem-10171906503D 22 23 0 0 0 0 0 0 0999 V2000 -0.2852 2.7183 -0.1284 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2849 -2.7182 -0.1272 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4602 -2.6656 0.2290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 2.6658 0.2301 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2323 0.0000 2.0787 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4431 0.0000 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9947 0.0001 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1464 1.2080 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1465 -1.2080 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8231 0.0000 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5523 -0.0003 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 -1.2082 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5325 1.2081 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2257 0.0000 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2092 -0.0001 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9385 -0.0001 -1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 0.0001 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 0.0000 1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -0.0005 -2.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3071 0.0001 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 -0.0001 -2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8453 0.0002 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91719 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 0.18 14 -0.15 15 0.18 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 5 -0.18 8 0.18 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 6 8 9 12 13 14 rings 6 7 10 11 15 16 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> 0001664700000001 > <PUBCHEM_MMFF94_ENERGY> 49.295 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 17967249788925784651 11132069 177 18411136896603459473 11582403 64 17124466322327818072 11725454 13 17200195241588483136 12236239 1 17676491652837716468 12553582 1 18193286401754287091 12788726 201 18116726298762625987 13083527 12 17696452358589962327 13140716 1 18267030642771346387 13538477 17 18187367605912218876 13581323 91 18410009978937080214 13583140 156 17916847081145871482 13878862 14 16607733034917344249 14178342 30 18409728430808632715 14420673 8 17977653226932364570 14614273 12 18261107414381324909 15219456 202 17561082505829022996 15375358 24 17917420995654998488 15375462 189 17895201050946988216 15669948 3 18334583455248349614 16752209 62 18408608084368597143 16945 1 18410581682355266365 18186145 218 17846227604860680752 19049666 15 17773890704941806598 19422 9 17821729450833573634 200 152 16588296215693259514 20510252 161 18271534177246330505 20600515 1 18340480089180743112 20715346 28 17703794729694314868 21065201 7 18341337721166452070 21452121 199 17907012134128805575 21650355 55 18337095847913202601 22112679 90 17967533467268450724 22149856 69 17543363657755063281 22943178 12 17918281934813251638 23184049 29 18194119852905204079 2334 1 17906740546520147211 23366157 5 17681837637323384837 23402539 116 18271229621120918775 23419403 2 17830417894695423789 23526113 38 17560793290983687256 23557571 272 18273221884640239676 23559900 14 18271532975341303038 23598291 2 17676777530293231358 23598294 1 18408041822942234002 2748010 2 18270134404750686567 350125 39 17545331773949082277 43471831 8 18335419041242112971 495365 180 17273402886034112422 573450 72 18260260845988108002 58807428 26 18190739726538879507 5902787 121 18264772236517302737 6049 1 17703242774973280648 7097593 13 17897992552483558754 7364860 26 17766279773595553823 7615 1 17821729463633962708 77492 1 17676211277325160846 81228 2 18340781428333101427 84936 182 17479736014169298529 88987 49 18410579465677576548 90316 7 18187075110018330292 > <PUBCHEM_SHAPE_MULTIPOLES> 359.2 7.03 2.77 1.31 2.96 0 0.06 0 1.84 -3.92 0.11 2.03 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 734.51 > <PUBCHEM_SHAPE_VOLUME> 202.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0501: 2,3,3',5,6-Pentachlorobiphenyl