43987 <common-name>tetroxoprim</common-name> <description nil="true"/> <cas>53808-87-0</cas> <pubchem-id>65450</pubchem-id> <chemical-formula>C16H22N4O4</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-06-03T10:22:16Z</created-at> <updated-at type="dateTime">2026-05-14T19:54:07Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id>DB15976</drugbank-id> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>COCCOC1=C(OC)C=C(CC2=CNC(=N)NC2=N)C=C1OC</moldb-smiles> <moldb-formula>C16H22N4O4</moldb-formula> <moldb-inchi>InChI=1S/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)</moldb-inchi> <moldb-inchikey>WSWJIZXMAUYHOE-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">334.376</moldb-average-mass> <moldb-mono-mass type="decimal">334.164105204</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>1.24</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>58910</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM042882</chemdb-id> <dsstox-id>DTXSID80202085</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>Oberacher 2011</stoff-ident-origin> <stoff-ident-id>SI00001467</stoff-ident-id> <susdat-id>NS00001944</susdat-id> <iupac>5-{[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl}pyrimidine-2,4-diamine</iupac> <moldb-polar-surface-area>108.68000000000002</moldb-polar-surface-area> <moldb-refractivity>110.39950000000002</moldb-refractivity> <moldb-polarizability>35.043069710666245</moldb-polarizability> <moldb-rotatable-bond-count>8</moldb-rotatable-bond-count> <moldb-acceptor-count>8</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>13.136419560731106</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>6.18708244763935</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>0.67</moldb-alogps-logp> <moldb-alogps-logs>-3.37</moldb-alogps-logs> <moldb-alogps-solubility>1.44e-01 g/l</moldb-alogps-solubility> </compound>