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Showing structure for T3D0534: 2,2',3,4,6,6'-Hexachlorobiphenyl
93442 -OEChem-10171906513D 22 23 0 0 0 0 0 0 0999 V2000 0.3334 -2.5555 0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 2.8741 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1242 0.0245 2.7408 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 0.0215 -2.7407 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 -2.2057 0.0018 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7018 0.7367 -0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2179 0.1604 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 0.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0446 -0.9639 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7798 1.4379 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9242 -0.0575 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9234 -0.0595 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 -0.8111 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 1.5905 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 0.4660 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3119 -0.1994 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3112 -0.2007 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0054 -0.2707 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6034 2.5872 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 -0.2556 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8678 -0.2580 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0859 -0.3809 -0.0006 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 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 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 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 93442 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 0.18 12 0.18 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 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> 00016D0200000001 > <PUBCHEM_MMFF94_ENERGY> 52.5641 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 11582403 64 16599215564574731701 12236239 1 17703793634646433289 13140716 1 18122621915103209640 13538477 17 17203601614426256823 13581323 91 15285630019139145832 13965767 371 16912608036699937073 15219456 202 17967530155658650871 15309172 13 18408889572135010746 16945 1 18410575123824368644 1813 80 17986406498961085662 19049666 15 17532079514706811018 19422 9 17775284949931196023 19765921 60 17125916900271720961 200 152 18272083911886023083 20344682 1 17676483973404815871 20510252 161 16370995287584241749 20645476 183 17846212306551325703 20645477 70 18336538326840959718 22112679 90 17417799634785538799 23175994 123 18187088359839223932 2334 1 17762055845707268044 23402539 116 18272928345506485500 23493267 7 17240473706973332392 23526113 38 17895182299172651336 23557571 272 16805604776244220788 23558518 356 17898015633622287960 23559900 14 16660642908881776498 23598291 2 17702673146414526438 23728640 28 15526577680519998891 2748010 2 18193553377226848500 3286 77 18333733541756324983 350125 39 17544483410649802536 474 4 17772456040073847728 568465 68 17969238861184243113 77492 1 17703792535092588005 81228 2 17970068855209701532 8272917 22 18342183215801819183 > <PUBCHEM_SHAPE_MULTIPOLES> 381.65 6.47 2.17 1.83 2.55 0.16 0 -0.72 0 1.66 0 -1.84 -0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 776.268 > <PUBCHEM_SHAPE_VOLUME> 214.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0534: 2,2',3,4,6,6'-Hexachlorobiphenyl