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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D4518: Linuron
9502 -OEChem-10201909223D 25 25 0 0 0 0 0 0 0999 V2000 3.7510 2.2233 -0.2057 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8694 -0.7860 0.2001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4493 1.2723 -0.3704 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8345 -1.9001 0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9414 0.2431 -0.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2369 -0.1099 -0.1977 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4511 0.0129 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3236 1.0853 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9148 -1.2811 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 -0.6862 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 0.8578 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 -1.5087 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 -0.4393 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4741 -0.8671 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5609 1.8838 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2173 1.2115 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 2.0941 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 -2.1606 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 -2.5257 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0670 -0.6311 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0339 -0.5829 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2785 -1.9418 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5531 2.9682 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7226 1.6171 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5074 1.6085 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9502 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 38 23 48 46 42 44 49 7 45 39 40 43 47 4 11 22 27 31 3 12 30 41 24 2 26 34 29 10 6 21 36 19 13 28 37 5 15 20 32 17 16 35 14 25 33 9 18 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 0.69 11 0.18 12 -0.15 13 0.18 14 0.3 15 0.28 16 0.37 17 0.15 18 0.15 19 0.15 2 -0.18 3 -0.32 4 -0.57 5 -0.55 6 -0.32 7 0.12 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 4 acceptor 1 5 donor 6 7 8 9 11 12 13 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> 2 > <PUBCHEM_CONFORMER_ID> 0000251E00000001 > <PUBCHEM_MMFF94_ENERGY> 42.2971 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 228 18409735049601278924 10608611 8 18408600374733333333 11471102 20 18408318908763015902 12162725 195 18412544310262738837 12251169 10 18409728460709951303 12346645 44 18338234972082332628 12932764 1 17346308336839199855 13675066 3 17988637497973693282 13922767 16 18413102858191192968 14144814 61 18408603647746079321 14325111 11 18337109072370519444 14415576 193 18410858771911983084 15196674 1 18410011043888477069 15442244 35 18267021656908575994 15536298 74 18412262869920112172 17834072 32 18123471579677768689 17834072 33 18411979199777426023 18186145 218 18336828593578334189 200 152 18201715154401626458 20279233 1 16153423961176516161 20645477 70 18411699898423653134 21267235 1 18410300211072629975 21452121 103 18270389599339484296 21501502 16 18410009952871552509 23402539 116 18272923934833438199 23402655 69 18412819179785496445 4214541 1 18410573976730386605 474 4 17822857618562438780 4990 188 18202013135602132044 5104073 3 18408886247703717433 77779 3 18410012151910671327 9709674 26 18412268324096672159 > <PUBCHEM_SHAPE_MULTIPOLES> 290.73 9.23 2.06 0.68 2.41 0.64 -0.06 1.11 -0.35 -0.34 -0.14 0.13 0.12 -0.67 > <PUBCHEM_SHAPE_SELFOVERLAP> 576.402 > <PUBCHEM_SHAPE_VOLUME> 175.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4518: Linuron