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Showing structure for T3D0417: 2,4,4'-Trichlorobiphenyl
23448 -OEChem-09292105443D 22 23 0 0 0 0 0 0 0999 V2000 -0.6619 2.5789 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1868 -0.3221 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2824 -0.1303 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 -0.1581 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 -0.1525 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 1.0239 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3324 -1.3906 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 -0.1501 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4693 -0.1482 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8135 0.9735 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7263 -1.4410 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.1435 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8642 -0.1416 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 -0.2589 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5615 -0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 -2.3236 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 -0.1526 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9411 -0.1493 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 1.8939 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 -2.4083 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3943 -0.1413 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3944 -0.1380 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 23448 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 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 6 0.18 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 4 6 7 10 11 14 rings 6 5 8 9 12 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 00005B9800000001 > <PUBCHEM_MMFF94_ENERGY> 41.8728 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 11471102 20 16056881338489196506 12236239 1 17676487241700691986 13288520 33 18410013221642514070 13538477 17 17967534613993128635 13581323 91 18408599241020047282 13760787 19 17167860881296592731 14115302 16 17749114429980191307 14386348 63 17846501434690278438 14911166 2 18409161130733692727 14993402 34 17822010912751159615 15219456 202 17632298930305810174 15342168 16 15840121503023374568 15848700 24 18272081725847993861 16945 1 18410573985726438087 17844478 74 17704073971267153464 18175812 5 17632292419003481556 18186145 218 17095518547531692062 187816 3 18040716974140119843 19141452 34 17703790357977134343 200 152 16588021316385215091 20279233 1 17775571948167245030 20344682 1 17846500326599220404 20510252 161 18270400486327211961 20645476 183 17676206900965041523 20645477 70 14635136894622956082 21029758 27 18259989297124170173 21267235 1 18334303071198795131 2297311 6 18341903974091928068 23048698 100 17095527292132378118 23175994 123 16917354735923877320 23402539 116 18342731918947708839 23402655 69 15647042759849360879 23557571 272 18272375239465366036 23559900 14 18271246007043534718 26918003 58 16443067205295728185 2748010 2 18048874393131062447 474 4 17096942462904313836 5902787 121 18263924509042293251 69090 78 17274816974278811711 7364860 26 18055635272391861993 77492 1 17676207961452204610 81228 2 18268728133531335929 > <PUBCHEM_SHAPE_MULTIPOLES> 314.3 8.87 1.52 1.01 1.23 0.96 0 -1.64 0 -1.16 0 0.83 -0.05 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 654.494 > <PUBCHEM_SHAPE_VOLUME> 171.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0417: 2,4,4'-Trichlorobiphenyl