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Showing structure for CHEM004110: 4,4'-Diaminodiphenyl ether
7579 -OEChem-10091907283D 27 28 0 0 0 0 0 0 0999 V2000 -0.0014 1.5235 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7609 -1.3501 -0.1231 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7581 -1.3502 0.1231 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1657 0.8196 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 0.8072 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2993 -0.2723 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2966 -0.2723 0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 1.1910 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2235 1.1908 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5537 -0.6213 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 -0.6214 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 -0.9926 -0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4906 -0.9926 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4203 0.4705 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4175 0.4703 -0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 -0.5699 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 -0.5666 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1279 2.0404 1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 2.0403 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 -1.8385 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5842 -1.8384 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2393 0.7696 1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 0.7694 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8588 -2.1412 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5303 -1.0806 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8562 -2.1410 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5277 -1.0804 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 10 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 11 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 14 2 0 0 0 0 8 18 1 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7579 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.17 10 0.1 11 0.1 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.9 20 0.15 21 0.15 22 0.15 23 0.15 24 0.4 25 0.4 26 0.4 27 0.4 3 -0.9 4 0.08 5 0.08 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 6 4 6 8 10 12 14 rings 6 5 7 9 11 13 15 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> 1 > <PUBCHEM_CONFORMER_ID> 00001D9B00000001 > <PUBCHEM_MMFF94_ENERGY> 70.9593 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.52 > <PUBCHEM_SHAPE_FINGERPRINT> 11046707 91 18341611494876196449 11471102 20 17822013129297136660 11578080 2 18266434607820959969 11806522 49 18333448738406741808 12236239 1 18410859858174848292 12251169 10 17132109164895906437 12346177 29 17275091843643073133 124424 183 15985097475264276104 13288520 33 18341614772463835470 13581323 91 17775567537246160485 14144814 61 18343865523967903273 14576447 43 18187081741864242034 15239191 94 18410856563940161554 15375462 189 18409169887459950360 15653759 3 16415480449785435137 16752209 62 18200296759291186445 17804303 29 17846781814708706993 18186145 218 16298389058518500984 18915474 69 18335702783913511326 19049666 15 15553064120657224097 19422 9 18410580586516360485 200 152 18113334206500674145 20279233 1 15863787317857944921 20281475 54 18410575084668373152 20361792 2 18336255808187001277 20645464 45 15769772451144096325 20645477 70 18040992951379577294 20871999 31 13695878064535561745 21267235 1 18410582785539823906 21713013 43 17386000715213408343 22485316 2 18410854360616780865 2255824 54 18263931097606891700 22646028 28 18410854364911709187 232386 152 18202561795635090620 23402539 116 18187362074447840298 23402655 69 17968096378488110108 23463225 33 18413109441795815623 23598291 2 18335715918013426916 2838139 119 12397457091188720278 2871803 45 17821723940195275971 296302 2 9943805586204487363 4028521 119 11963387440513334807 42 15 17988925561018766307 465052 167 18268999850869987631 474 4 18047474714555539140 5104073 3 18272937136877175849 7364860 26 18058164119076263560 77492 1 18410582781244817637 83771 10 18409165506519474500 > <PUBCHEM_SHAPE_MULTIPOLES> 292.86 8.43 1.44 1 0.03 0.05 0 -3.64 0 0 0 0 -0.01 -0.95 > <PUBCHEM_SHAPE_SELFOVERLAP> 634.429 > <PUBCHEM_SHAPE_VOLUME> 161.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004110: 4,4'-Diaminodiphenyl ether