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Showing structure for T3D0454: 2,3,5,6-Tetrachlorobiphenyl
36402 -OEChem-10171906463D 22 23 0 0 0 0 0 0 0999 V2000 0.0202 -2.7181 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 2.7184 -0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 2.6649 -0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 -2.6661 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1798 0.0003 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 0.0004 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8871 -1.2078 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8878 1.2081 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9639 0.0010 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9652 -0.0005 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 1.2077 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 -1.2082 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9799 -0.0004 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 0.0010 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3601 -0.0007 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0568 0.0000 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 0.0016 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4376 -0.0010 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0682 -0.0007 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9013 0.0015 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9038 -0.0013 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1429 -0.0001 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 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> 36402 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 0.18 12 0.18 13 -0.15 14 -0.15 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 0.18 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> 00008E3200000001 > <PUBCHEM_MMFF94_ENERGY> 48.6347 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18410855490541150948 10980938 120 18410009983094825960 11471102 20 18409445864793995887 11725454 13 16810058953814713773 12236239 1 17703791418559327115 12553582 1 18195813968459300078 13140716 1 18266455598116179482 13380535 21 18264497363100738686 13583140 156 16517625166222228032 14178342 30 18125993017242040640 14251717 144 18411695491565440263 15219456 202 18113336427294210677 15309172 13 18337113478875174289 15775835 57 18200314441228763701 16945 1 18410855460660911744 1813 80 17914347783778606766 18186145 218 18342179981052992477 18219364 16 18192153925904140505 19049666 15 17822845369294351525 19422 9 17989486316602745159 19784866 34 18196372743773107424 200 152 18200865189591326303 204376 136 18193276527640089952 20645477 70 18336536153829906231 21041028 32 18196661700244848064 21061003 4 18263935332217610155 21501502 16 18266465291340908192 21639500 275 18339915017291320821 22112679 90 17418089901887371529 2255824 54 18342178847598747438 22802520 49 18042114363177620661 2334 1 17978228593434666886 23402539 116 18125716791027238374 23557571 272 17095527305386629773 23559900 14 16732979787120092250 23598291 2 18060132137773620183 25 1 18337952410574010572 2748010 2 18122635117705810318 350125 39 17472706196113604848 458136 41 18264221364365573012 474 4 18198902702595433072 54173680 148 17473827225996713850 6049 1 17822295647755741173 63268167 104 18342735251752769817 633830 44 18129959943457588077 7364860 26 18412826889462723968 77492 1 17775849016839474819 81228 2 17617934734375658608 8272917 22 18341621378244752063 84936 182 18059570347071667424 9981440 41 15761871631365777544 > <PUBCHEM_SHAPE_MULTIPOLES> 336.75 6.24 2.92 0.98 2.73 0 0 0 0 -3.57 0 0.95 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 695.569 > <PUBCHEM_SHAPE_VOLUME> 187.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0454: 2,3,5,6-Tetrachlorobiphenyl