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Showing structure for T3D3894: Oxadiazon
29732 -OEChem-10191916293D 40 41 0 0 0 0 0 0 0999 V2000 0.8380 -2.9407 -0.6434 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4284 -2.3564 0.2212 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5769 1.5137 -0.3475 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7179 0.5245 0.7028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 2.2280 -0.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 0.0388 -0.0589 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -0.6075 0.2223 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5248 0.1634 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0346 0.3054 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8192 -1.2751 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0059 1.1483 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 0.4669 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2849 -0.5391 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 1.3531 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 0.2626 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6694 -0.2890 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 1.6200 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4862 -1.9050 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8571 -1.6486 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 -2.4566 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3588 1.4703 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 2.9229 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4706 -2.0000 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8963 -1.4314 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3348 -1.5203 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4883 0.9831 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8183 2.1874 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 1.0427 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 1.4986 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8166 -0.1904 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2819 0.3270 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 1.3089 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2560 1.6350 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9127 -3.5171 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5940 2.3002 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4330 0.5337 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1222 1.4272 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0164 3.7880 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8184 3.0213 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5204 2.9543 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 29732 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 28 24 13 33 18 35 17 30 26 9 22 23 31 20 32 11 8 25 6 27 29 14 21 5 34 12 19 16 10 2 15 7 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 13 0.12 14 0.78 15 -0.15 16 0.08 17 0.28 18 0.18 19 0.18 2 -0.18 20 -0.15 3 -0.3 32 0.15 34 0.15 4 -0.36 5 -0.57 6 -0.11 7 -0.51 8 0.06 9 0.54 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 4 acceptor 1 5 acceptor 3 17 21 22 hydrophobe 4 8 10 11 12 hydrophobe 5 3 6 7 9 14 rings 6 13 15 16 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 0000742400000001 > <PUBCHEM_MMFF94_ENERGY> 70.4663 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17763463220322699007 11089746 13 18059282198184809064 12107183 9 18119241771129630722 12236239 1 17968097547425712884 12403259 226 18127408071796183329 12403259 415 18130790104711445032 12403260 363 18338233885835350071 13073987 5 18335980952197934026 13140716 1 18409445907796754168 13544592 145 18130236969423089318 13583140 156 17417522618290739104 13675066 3 18202284749059753906 14251751 93 18410291445323875891 14466204 15 18411413999340386408 14790565 3 18263372546005949708 15196674 1 18410011044205033658 15256400 18 18411420609189260688 15442244 35 18336265755468278708 1601671 61 18335424543474416620 16120349 21 18121210975407694738 16752209 62 18341888657716791566 17804303 29 18342181115225038824 17844677 252 18339085994446371192 1813 80 17240760701346664886 21033648 29 17988629848388987624 21236236 1 18411134758105209647 21267235 1 18337401559612215698 21279426 13 18270690762119323230 212916 134 18271790316337595378 2215653 11 17917157104886074526 22182313 1 18200334155218674207 23402539 116 18341887502417600773 23559900 14 17917719011325901104 335352 9 18338234856645879606 34934 24 18261105262386288634 350125 39 18338521949418382827 3545911 37 18411704270821283225 4214541 1 18409167731402165665 495365 180 17275095116614068826 5104073 3 18409163316471282826 532947 4 18056486053736617766 5385378 56 18197508333188947595 559249 180 18408600349306687346 59554788 191 18336547222113543893 59755656 215 18339927000160347775 6328613 192 18335428976165879588 633830 44 17385728010738913546 9862522 239 18411131420688682967 9981440 41 18410012109641968211 > <PUBCHEM_SHAPE_MULTIPOLES> 428.92 11.5 3.11 0.9 4.54 0.65 0.01 -3.92 -0.71 -3.29 0.19 0.51 -0.17 0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 888.026 > <PUBCHEM_SHAPE_VOLUME> 251.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3894: Oxadiazon