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Showing structure for T3D0593: 2,2',3,4,4',5,6,6'-Octachlorobiphenyl
91721 -OEChem-10171906543D 22 23 0 0 0 0 0 0 0999 V2000 0.1800 -2.7120 0.0048 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1821 2.7126 -0.0054 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 0.0096 2.7398 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 -0.0088 -2.7398 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3289 2.7184 -0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 -2.7199 0.0031 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8998 -0.0015 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6022 -0.0029 -0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 0.0007 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0911 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 -1.2078 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 1.2083 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 0.0027 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 -0.0008 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 1.2075 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 -1.2085 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1565 -0.0009 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1837 0.0023 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1836 -0.0006 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8811 0.0008 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7306 0.0035 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 -0.0031 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91721 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 11 0.18 12 0.18 13 0.18 14 0.18 15 0.18 16 0.18 17 0.18 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.18 8 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 10 13 14 18 19 20 rings 6 9 11 12 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0001664900000001 > <PUBCHEM_MMFF94_ENERGY> 59.0784 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17967542254866282362 10411042 1 18122344571737831458 10863032 1 18340770459060512779 10967382 1 18410575093849105958 11471102 20 18409166601714886564 11582403 64 16669588676565200804 11640471 11 17774733072440478000 12011746 2 18335148578924818422 12236239 1 17703791418369442547 12553582 1 18341043035271116190 12592029 89 18408318882513612611 13009979 54 17488470659131234874 13140716 1 18266173023701694026 13538477 17 17346308341160599679 13583140 156 18199754820280990377 15309172 13 18408889563513421122 15342168 16 18191025818368459108 16945 1 18410575089659588228 1813 80 17914628163623033518 18186145 218 18342170094175446692 18219364 16 18263368164796162952 19930381 70 18408601487340658129 200 152 18272367555842304387 20344682 1 17676487241869737799 20645476 183 17845651594370603229 20645477 70 18335419041178309010 22112679 90 17346590893789141909 23175994 123 18187089437928671812 2334 1 17978228593566535694 23419403 2 17823118056752098822 23493267 7 17095518483539913616 23526113 38 17895192156322867586 23557571 272 16877940516585248101 23558518 356 17898858937471068512 23559900 14 16660366957079975730 23728640 28 15310125609583669411 2748010 2 18122348149618876364 3286 77 18261112920160295359 350125 39 17544764881257757832 4340502 62 18340771537319019227 4409770 3 15607972391455861511 474 4 18200028585638768232 77492 1 17775849012375715461 8272917 22 18341900658366645479 > <PUBCHEM_SHAPE_MULTIPOLES> 426.55 8.07 2.47 1.7 3.16 0 0 0 0 -3.2 0 1.49 0 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 855.255 > <PUBCHEM_SHAPE_VOLUME> 242.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0593: 2,2',3,4,4',5,6,6'-Octachlorobiphenyl