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Showing structure for T3D0403: 3,5-Dichlorobiphenyl
36981 -OEChem-10171906453D 22 23 0 0 0 0 0 0 0999 V2000 3.1517 2.6983 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1513 -2.6986 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1981 0.0000 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 0.0002 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 1.2080 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9461 0.0005 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 -0.0003 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 1.2079 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 -1.2080 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3410 0.0005 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 -0.0005 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9880 0.0000 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0385 -0.0001 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -2.1518 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 2.1520 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 0.0008 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4183 -0.0006 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0759 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8841 0.0008 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8845 -0.0009 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1246 -0.0002 -0.0003 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 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 19 1 0 0 0 0 14 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 36981 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <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 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 3 5 6 9 10 13 rings 6 4 7 8 11 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 0000907500000001 > <PUBCHEM_MMFF94_ENERGY> 39.7457 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18186514406422183477 107287 299 18187373167926450748 10980938 120 18412824720050870688 11031198 65 18335987566051924388 11471102 20 18410011039899231076 12236239 1 17703791418411634059 12553582 1 18124319311600797870 12707595 3 18189053097229792490 13296908 3 17676210160639101027 13538477 17 17417805179952301999 13581323 91 14996274847145720801 14144814 61 17560802130300656083 15219456 202 18040714787933265621 15279307 12 18130785728155887094 15442244 35 18197502818050207576 15669948 3 16845287289320636565 15775835 57 18130228271418203197 16945 1 18410856560103967750 1813 80 17914629258829150982 18186145 218 18342182214668419748 19026448 4 18113056039181479297 19026448 5 18131914858326125953 19049666 15 17749942242082239485 19422 9 18060700593806776735 19784866 34 18126565850010850456 200 152 18272642425285998759 20279233 1 17748824133335658243 204376 136 18121217838469949536 20645464 45 17385998520585048065 20645476 183 17774437308418329597 20645477 70 18336537248914814831 20671657 53 18265896843903123010 20715346 28 17821731654109299427 20871998 22 18055638305055413454 21499 59 18195526115424214116 21524375 3 18057039336224628692 21639500 275 18340477975745135820 21730867 7 18333733528570638774 22096605 113 18337664325500050677 22112679 90 17274823540919667329 2255824 54 18342460331239200278 22802520 49 18042115471126163229 22854114 111 18412546547835503856 22943178 12 17967253104814714299 23048698 100 18202004339229657913 23557571 272 17167866382906800397 23559900 14 16805600335453842490 23598291 2 17989771098329630125 25 1 18338238288161263868 458136 41 18263940988963780652 474 4 18198620132533982752 57096353 35 17702939374320633509 581208 293 18411976992317092984 6049 1 17822295647718811421 633830 44 18057903513493324204 7364860 26 18412826889441631460 7615 1 17846776287048945401 77492 1 17775847912969582721 81228 2 17401483750450923368 81539 233 18188491393064436436 88987 49 15769773546271085965 > <PUBCHEM_SHAPE_MULTIPOLES> 291.85 7 2.15 1.03 3.31 0 0 0 0 -4.14 0 1.09 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 614.623 > <PUBCHEM_SHAPE_VOLUME> 159.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0403: 3,5-Dichlorobiphenyl