9330 <common-name>Propaphos</common-name> <description nil="true"/> <cas>7292-16-2</cas> <pubchem-id>23717</pubchem-id> <chemical-formula>C13H21O4PS</chemical-formula> <weight>304.34</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">2016-05-19T02:41:15Z</created-at> <updated-at type="dateTime">2026-08-19T02:33:05Z</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 nil="true"/> <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>CCCOP(=O)(OCCC)OC1=CC=C(SC)C=C1</moldb-smiles> <moldb-formula>C13H21O4PS</moldb-formula> <moldb-inchi>InChI=1S/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3</moldb-inchi> <moldb-inchikey>PWYIUEFFPNVCMW-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">304.34</moldb-average-mass> <moldb-mono-mass type="decimal">304.089817328</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.9</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>22177</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>CHEM008225</chemdb-id> <dsstox-id>DTXSID2058172</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00009554</susdat-id> <iupac>(4-methylsulfanylphenyl) dipropyl phosphate</iupac> <moldb-polar-surface-area>44.760000000000005</moldb-polar-surface-area> <moldb-refractivity>79.1805</moldb-refractivity> <moldb-polarizability>31.739781319779603</moldb-polarizability> <moldb-rotatable-bond-count>9</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-9.169431904207592</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>3.39</moldb-alogps-logp> <moldb-alogps-logs>-2.50</moldb-alogps-logs> <moldb-alogps-solubility>9.58e-01 g/l</moldb-alogps-solubility> </compound>