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Showing structure for T3D0531: 2,2',3,4,5,6-Hexachlorobiphenyl
91635 -OEChem-09292107213D 22 23 0 0 0 0 0 0 0999 V2000 -0.1757 -2.7126 0.1424 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1759 2.7121 0.1422 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9694 2.7192 0.0436 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9697 -2.7191 0.0416 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 0.0012 -2.5545 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5406 0.0000 -0.0051 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 0.0002 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4473 -0.0001 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 -1.2079 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 1.2081 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2207 0.0007 -0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 -0.0009 1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 1.2079 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 -1.2081 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 -0.0002 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6127 0.0009 -0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 -0.0013 1.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2315 -0.0002 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 -0.0015 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2305 0.0016 -1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9403 -0.0022 2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3154 -0.0002 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91635 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 0.18 12 -0.15 13 0.18 14 0.18 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 6 -0.18 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 7 9 10 13 14 15 rings 6 8 11 12 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 000165F300000001 > <PUBCHEM_MMFF94_ENERGY> 56.2746 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18410857672516347786 11471102 20 18409730668708061888 12236239 1 17703791418596256971 12553582 1 18412823556568290678 13140716 1 18266456697580334546 13538477 17 17274811489547305407 14178342 30 18054498381773907384 14790565 3 18338816584186451240 15219456 202 18040434403999509017 15309172 13 18408889563603105011 16945 1 18410854365491724120 1813 80 17914908534708772518 18175812 5 17749112222620052887 18186145 218 18341894116693649204 18219364 16 18261668272179120993 19049666 15 17677600965485981269 19422 9 17917991681113382895 19784866 34 18196371644266715496 200 152 18271801316086346043 204376 136 18193277614235063520 20600515 1 16081368605143850757 20645476 183 17917988408480172519 20645477 70 18336819797659788119 21041028 32 18196939863965128392 21061003 4 18263370183283137827 21486144 27 18262235633132605100 21501502 16 18122062271815650458 21639500 275 18339632438376100732 22112679 90 17418085542363846557 2255824 54 18342461434971877206 23175994 123 18260553294369136301 2334 1 17978228593413574482 23402539 116 18272082790962868940 23493267 7 17168133512413472664 23526113 38 17969205759786987483 23557571 272 16950000322816150389 23559900 14 16443620203952557298 23598291 2 17917706954619686565 238 59 17829285294607665359 25 1 18337668723678476012 2748010 2 18122900924631243142 3286 77 18261116227401209647 350125 39 17544764881073135144 474 4 18128528452480588392 633830 44 18129680680262518661 77492 1 17703790323342666689 81228 2 16534512174281201530 8272917 22 18341903939858790027 90525 40 17560799897044256663 > <PUBCHEM_SHAPE_MULTIPOLES> 381.65 6.89 2.68 1.36 0.22 0 -0.69 0 0.6 -2.8 0.2 1.56 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 775.739 > <PUBCHEM_SHAPE_VOLUME> 214.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0531: 2,2',3,4,5,6-Hexachlorobiphenyl