21279 <common-name>Toltrazuril sulfone</common-name> <description nil="true"/> <cas>69004-04-2</cas> <pubchem-id>3050408</pubchem-id> <chemical-formula>C18H14F3N3O6S</chemical-formula> <weight>457.4</weight> <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">2016-05-22T06:52:55Z</created-at> <updated-at type="dateTime">2026-08-19T23:03:13Z</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>DB11452</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>CN1C(O)=NC(=O)N(C2=CC=C(OC3=CC=C(C=C3)S(=O)(=O)C(F)(F)F)C(C)=C2)C1=O</moldb-smiles> <moldb-formula>C18H14F3N3O6S</moldb-formula> <moldb-inchi>InChI=1S/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)</moldb-inchi> <moldb-inchikey>VBUNOIXRZNJNAD-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">457.38</moldb-average-mass> <moldb-mono-mass type="decimal">457.055540846</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.03</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>2312474</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>CHEM020174</chemdb-id> <dsstox-id>DTXSID7048958</dsstox-id> <toxcast-id>48958</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00006108</susdat-id> <iupac>1-methyl-3-[3-methyl-4-(4-trifluoromethanesulfonylphenoxy)phenyl]-1,3,5-triazinane-2,4,6-trione</iupac> <moldb-polar-surface-area>116.58</moldb-polar-surface-area> <moldb-refractivity>99.73610000000001</moldb-refractivity> <moldb-polarizability>39.39973060798286</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>2.893335620846195</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.7119490937709965</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>3.12</moldb-alogps-logp> <moldb-alogps-logs>-4.84</moldb-alogps-logs> <moldb-alogps-solubility>6.55e-03 g/l</moldb-alogps-solubility> <kingdom nil="true"/> <superklass nil="true"/> <klass nil="true"/> <subklass nil="true"/> </compound>