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Showing structure for T3D0798: Fipronil
3352 -OEChem-09292114303D 30 31 0 1 0 0 0 0 0999 V2000 -0.7085 -1.0266 -2.3309 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 1.6942 2.3796 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0127 -0.1727 0.9346 S 0 0 1 0 0 0 0 0 0 0 0 0 -5.7414 -1.0947 -1.1876 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8026 -1.0829 0.9804 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0570 0.7743 -0.1217 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0299 -1.6380 -1.2663 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1393 -2.6093 0.4645 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3085 -2.3707 0.3375 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0665 0.7302 0.3205 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 0.5417 0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 1.6482 -0.5173 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8883 -1.4081 1.2631 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 3.4128 -1.1858 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 0.3149 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2096 -0.2549 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4126 0.3722 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 1.5384 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6717 -0.3996 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9276 0.8018 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8631 -0.1400 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0474 -0.6270 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 0.5746 1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3340 -0.3831 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 -1.7633 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9303 2.5676 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4815 -1.1843 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9461 0.9513 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -1.9957 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 -1.7478 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 10 2 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 25 1 0 0 0 0 9 25 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 26 3 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3352 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 4 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.18 10 -0.5 11 0.59 12 -0.71 13 -0.88 14 -0.56 15 -0.02 16 -0.07 17 0.01 18 0.31 19 0.18 2 -0.18 20 0.18 21 -0.14 22 -0.15 23 -0.15 24 1.16 25 1.21 26 0.54 27 0.15 28 0.15 29 0.4 3 0.3 30 0.4 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 10 acceptor 1 12 acceptor 1 13 cation 1 13 donor 1 14 acceptor 5 11 12 16 17 18 rings 6 15 19 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00000D1800000001 > <PUBCHEM_MMFF94_ENERGY> 63.6676 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 16877945996900194496 12107183 9 17909836431397371161 12236239 1 18272367581417091769 12788726 201 17632311080868829553 13009979 54 18059022674643621152 13533116 47 18341612641690603936 13782708 43 17385723612597671827 14341114 176 18413110550198402499 15848702 151 18335419045404340750 17349148 13 17775284954505439397 17818456 19 17772482191887145872 17844677 252 18334016073358436981 1813 80 18339368440343900414 18222031 100 18336264544630256530 19784866 240 18410577240747392939 200 152 18410853265980285041 20554085 129 18055630866594524560 20600515 1 16200145538919676361 20645477 70 18113898290584145328 21033650 10 16010722586082499558 21267235 1 18271528598564328306 23402539 116 16486964112203282661 23557571 272 15339130034496399648 23559900 14 18261391182527660841 25147074 1 18200892694024359264 266924 1 18271818920630460584 29717793 49 18411695487644915597 3004659 81 18201722846719585446 312423 11 18271822202043243657 34797466 226 15502672467890983214 3633792 109 18335410254576853527 4072396 5 17418375775295559317 42630746 31 18335700576774892928 46194498 28 17822289111021342852 465052 167 18412831274044656415 474 4 18335703909712024504 5104073 3 18060421279013877027 7164475 11 18342178834366127648 7970288 3 18190737527711705594 8272917 22 18335140925145456052 9981440 41 17404850940123566144 > <PUBCHEM_SHAPE_MULTIPOLES> 473.22 11.95 2.46 1.62 8.07 0.56 0.1 -3.6 -0.13 -3.83 0.44 0.25 0.24 -1.94 > <PUBCHEM_SHAPE_SELFOVERLAP> 993.838 > <PUBCHEM_SHAPE_VOLUME> 272.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0798: Fipronil