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Showing structure for CHEM008091: Diclobutrazol
53309 -OEChem-10091909223D 40 41 0 1 0 0 0 0 0999 V2000 1.5965 -0.0630 2.7861 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5469 0.9510 -0.7261 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -0.7469 1.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 -1.4614 -0.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 -2.1730 0.7029 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3813 -3.2820 -1.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4292 1.2013 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6505 -0.1562 -0.1285 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1152 -0.0884 -0.4063 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3201 0.8410 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8952 0.9586 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 2.1029 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 1.9747 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 0.8575 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -2.0871 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0839 0.4646 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 1.2786 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -3.2885 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4447 0.4935 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 1.3075 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8682 0.9150 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0762 -0.8536 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9782 0.2525 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 1.8815 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 0.5595 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9539 0.4640 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4097 0.3228 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4523 1.8998 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 2.4919 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7103 1.5756 -2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 2.9851 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9501 1.4335 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4057 2.1756 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 2.9458 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8109 -0.9104 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 -1.6733 -2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8562 1.6025 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 -4.1324 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 0.1875 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2465 1.6412 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 21 1 0 0 0 0 3 8 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 18 2 0 0 0 0 6 15 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 14 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 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53309 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 27 9 40 37 33 31 11 28 50 36 42 17 30 10 8 22 49 18 48 46 26 16 24 21 7 6 14 15 4 38 44 41 12 32 47 20 5 13 2 45 19 39 23 25 3 35 43 34 29 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.18 10 0.14 14 -0.14 15 0.04 16 0.18 17 -0.15 18 0.37 19 -0.15 2 -0.18 20 -0.15 21 0.18 3 -0.68 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 0.31 40 0.15 5 -0.71 6 -0.57 8 0.28 9 0.26 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 3 acceptor 1 3 donor 3 4 6 15 cation 3 5 6 18 cation 4 7 11 12 13 hydrophobe 5 4 5 6 15 18 rings 6 14 16 17 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0000D03D00000001 > <PUBCHEM_MMFF94_ENERGY> 58.6156 > <PUBCHEM_FEATURE_SELFOVERLAP> 38.314 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18118978991850088609 107951 10 18187938300151253822 11370993 70 18342179968653478436 12166972 35 12751234822737802984 12236239 1 18040150738589886616 12422481 6 17687995662916947082 12500047 106 18270679883019500308 12592029 89 18334296418257452666 12633257 1 16516229761090386545 12788726 201 17904194076810210898 13257819 101 17386268910288039997 133893 2 18051983515144822283 13583140 156 16732703865784131965 13681431 1 17696194699270672767 14181834 199 17767942278426903103 14251751 93 18336550511599634358 14251764 3 17632285809117482313 15309172 13 18410576197365849561 16752209 62 18195231433365130359 16945 1 18191306180916426018 1813 80 11170197505967657329 18186145 218 17489585688216953265 20645476 183 18261109720472807274 20681677 155 18337109072919288476 21069387 34 14548745040271123220 21524375 3 18411134744982885495 21756936 100 17386292120613358740 22907989 373 18051978313902451855 23402539 116 17704077270187554856 23419403 2 17469658027737809650 23493267 7 18260833717131353896 23526113 38 17418104212739403212 23557571 272 17911790590236230976 23559900 14 17974282124001274215 23598288 3 17898865804886014814 23598291 2 17750213920570838122 298252 57 18335143106972894816 34934 24 18041274456969860524 465052 167 17754475748047388843 474 4 18336546006690416437 5845 1 16335536329625246295 59755656 215 18202002140349094047 6138700 20 18196659484748995126 633830 44 17560792230317286233 7364860 26 17984979298186610231 7495541 125 11023524953141896261 7832392 63 18188768491511930452 81228 2 17694767919793317811 81539 233 18336256835005704503 8272917 22 17241035497158788705 90525 40 18333731355169422494 > <PUBCHEM_SHAPE_MULTIPOLES> 415.1 8.03 2.91 1.72 1.78 3.26 -0.92 -6.22 1.32 -0.96 0.83 0.75 0 -0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 850.496 > <PUBCHEM_SHAPE_VOLUME> 243.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008091: Diclobutrazol
