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Showing structure for CHEM003962: Diisopropylfluorophosphate
5936 -OEChem-09042101163D 25 24 0 0 0 0 0 0 0999 V2000 -0.0015 0.9621 0.2076 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 0.9498 -1.3634 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 -0.3130 0.6213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5077 0.5354 0.6009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4523 2.2860 0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 -0.3142 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 -0.7001 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 -0.2317 -1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9406 -1.5668 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 -0.7039 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4215 -0.9036 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 0.5597 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 -1.5128 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 -0.4931 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1829 0.7862 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 -0.9020 -1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0060 -1.5911 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8344 -1.6130 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 -2.4688 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6557 -1.4901 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 -0.9230 -1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3301 0.2561 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 -1.8633 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4081 -0.8724 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0908 -0.1011 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5936 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 21 37 40 22 30 2 41 18 7 36 33 29 9 8 42 1 35 38 34 19 10 43 23 39 3 20 14 16 13 45 25 44 26 4 28 6 24 32 11 31 15 27 17 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 1.57 2 -0.33 3 -0.55 4 -0.55 5 -0.7 6 0.28 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 5 acceptor 3 6 8 9 hydrophobe 3 7 10 11 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 0000173000000005 > <PUBCHEM_MMFF94_ENERGY> 15.8174 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 14719538447464963908 12897270 3 14562532907261313123 12932764 1 16415489237267508050 14128692 85 17749394801113299215 14390081 3 9367080930063134555 15775835 57 12540966357419039679 18186145 218 13045943507919525798 20201158 50 18336818719417229290 20653085 51 14779554434920834198 20711978 78 18052822739096249253 20711983 138 18410010996712304803 20711985 344 18125726690319804344 20871998 22 18130239193493500658 21028194 46 8574711290914936527 21061003 4 18201716266861368962 29004967 10 18272086136294064641 81228 2 18127135177668764729 > <PUBCHEM_SHAPE_MULTIPOLES> 205.34 4.75 1.59 1.28 0.82 0.67 -0.49 -2.84 0.52 -0.43 0.43 -0.03 -0.05 0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 367.816 > <PUBCHEM_SHAPE_VOLUME> 134.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM003962: Diisopropylfluorophosphate