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Showing structure for T3D0443: 2,2',6,6'-Tetrachlorobiphenyl
27588 -OEChem-09292104273D 22 23 0 0 0 0 0 0 0999 V2000 0.6203 1.8875 -1.9868 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6202 -1.9870 -1.8873 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6203 -1.8878 1.9866 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6204 1.9873 1.8871 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7276 0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7277 0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 0.8320 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -0.8759 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 -0.8320 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4251 0.8759 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 0.8320 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8199 -0.8759 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 -0.8320 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8199 0.8759 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5174 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 1.4739 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -1.5516 -1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 -1.4739 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3797 1.5517 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6035 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6035 -0.0001 0.0000 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 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 27588 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 -0.15 12 -0.15 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 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 5 7 9 11 13 15 rings 6 6 8 10 12 14 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> 00006BC400000001 > <PUBCHEM_MMFF94_ENERGY> 46.8297 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 17833783383655448196 12035758 1 16681190310901979969 12236239 1 18410292510174740480 12423570 1 15624793154028599799 12491281 212 18129962116826928504 13538477 17 18341607165786772887 13581323 91 17917990576911051382 13898156 1 18343582940694315013 14817 1 16533779203588467888 15219456 202 15936410048034932116 15309172 13 17385730218056633058 15375462 175 17704071759427574315 15775835 57 18410299107244844941 16945 1 18410292510174740486 19049666 15 15697173832649491766 19422 9 18410009939981791602 19765921 60 17905337577545767132 20201158 50 16298384634733503520 20233049 118 18272926103512678745 20510252 161 17274827926097081617 20600515 1 17489862756715629905 20645476 183 18336547217755448527 21330990 113 14959157112661250850 22802520 49 16414655751645563221 23175994 123 16732703818370375212 23236772 104 18410293618313245930 23402539 116 17275096215418802069 23419403 2 16759937784918860404 23557571 272 16988572311388816616 23559900 14 17131562661142473228 2748010 2 17488479485525859383 350125 39 16909779994304415433 474 4 18046906254222179084 528886 8 17749100127802230352 568465 68 16443642236928882088 63268167 104 18113900485233227868 77492 1 18410012134709657606 81228 2 16987463978140788689 8272917 22 17896036551504914555 9981440 41 17476352181578454448 > <PUBCHEM_SHAPE_MULTIPOLES> 336.75 4.75 1.98 1.98 0 0 0 0 0 -0.04 0 0.04 0 -1.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 697.442 > <PUBCHEM_SHAPE_VOLUME> 186.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0443: 2,2',6,6'-Tetrachlorobiphenyl