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Showing structure for T3D4921: Diflubenzuron
37123 -OEChem-09042104043D 30 31 0 0 0 0 0 0 0999 V2000 7.4516 -0.0472 -0.1230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0914 -1.9209 0.7760 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2063 2.0876 -0.6463 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 2.0354 0.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8908 1.7695 0.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 -0.4225 -0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6788 0.0938 0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1166 0.1018 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9694 -0.3327 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8667 0.8245 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1779 -1.2642 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2536 0.7746 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 -1.4644 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.8852 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6347 0.5981 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3762 -1.9572 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4518 0.0816 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5132 -1.2844 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 -1.3758 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9644 0.9738 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7343 -0.1566 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 -1.3433 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2454 -2.4187 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0476 1.8029 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 -0.8869 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4236 -3.0207 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3368 0.6056 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4462 -1.8240 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6994 -2.2649 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4369 1.9300 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 10 2 0 0 0 0 5 15 2 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 14 20 2 0 0 0 0 14 24 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 21 2 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 37123 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 3 5 7 4 2 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.18 10 0.54 11 0.19 12 0.19 13 -0.15 14 -0.15 15 0.69 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.18 22 0.37 23 0.15 24 0.15 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.15 4 -0.57 5 -0.57 6 -0.55 7 -0.49 8 0.09 9 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 8 11 12 16 17 18 rings 6 9 13 14 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0000910300000001 > <PUBCHEM_MMFF94_ENERGY> 56.6021 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.501 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18200582697335101568 10595046 47 18408605855660157668 10638233 991 14548731855269911226 10835480 77 18412818101390827176 10968037 39 18411139147097568959 11089746 13 15791733018661202996 11315181 36 18202004338934356521 11524674 6 16558751243529174695 11719270 70 18342171143087171558 12091667 2 17894352172114736104 12107183 9 17617941331587720570 12166972 35 18187086178486649612 12236239 1 17967531260103497474 12516196 113 18131912667676702840 13288520 33 18412826897873362509 13402501 40 18412826893251763358 13533116 47 16878494654178290872 13668630 136 17275109444065754238 13685833 64 18410859901789387075 1420 363 18202848764122795198 14251718 22 18408885139939582404 14251764 18 18060144254382757619 15183329 4 18260543411659807923 15196674 1 18411419505309026970 15352361 1 18412828001236962873 15788980 27 17967536778656411820 17834072 33 18411419531432089852 17844677 252 18411987970185416936 17857418 61 18409448072861068090 18681886 176 18410007780256560352 19489759 90 18186801378940766781 200 152 17846497032659847977 20645477 70 18130509643769379734 21054139 6 18040713693028270650 21236236 1 18271810090631036225 21267235 1 18336550512369722291 21279426 13 18265614290678670335 21623969 137 17704076192234802830 2215653 11 18342167874046548261 23198884 109 16225764121112971195 23402539 116 18335417967372915381 23559900 14 18339353158513027801 239999 70 18343587335379931966 300161 21 17821723918873394306 3004659 81 18260828211547724048 335352 9 18410852162727584421 34797466 226 17988373658333420316 3545911 37 18410293610103171132 4073 2 18113624521100634426 4214541 1 18409730647069877013 4325135 7 18408606981020477062 465052 167 17846502530613619622 474229 33 18201721760488881758 5104073 3 18272369745974984736 5283173 99 18335698295646599077 542803 24 13839983309181845622 559249 180 18334853888054221523 59755656 215 18410859837555002686 6327066 14 17534047585678590605 67856867 119 18261397814221403636 7062679 117 18410294709197996044 7495541 125 17775562061727289424 9709674 26 18192149506862568011 > <PUBCHEM_SHAPE_MULTIPOLES> 397.79 17.14 1.89 0.7 13.37 0.04 -0.01 -3.31 -2.17 -1.55 0.11 -0.19 -0.02 0.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 850.921 > <PUBCHEM_SHAPE_VOLUME> 219.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4921: Diflubenzuron