46647 <common-name>O,O,O-tris(4-nitrophenyl) thiophosphate</common-name> <description nil="true"/> <cas>64131-85-7</cas> <pubchem-id>101389</pubchem-id> <chemical-formula>C18H12N3O9PS</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">2016-06-03T13:24:54Z</created-at> <updated-at type="dateTime">2026-03-26T20:40:27Z</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>O=N(=O)C1=CC=C(OP(=S)(OC2=CC=C(C=C2)N(=O)=O)OC2=CC=C(C=C2)N(=O)=O)C=C1</moldb-smiles> <moldb-formula>C18H12N3O9PS</moldb-formula> <moldb-inchi>InChI=1S/C18H12N3O9PS/c22-19(23)13-1-7-16(8-2-13)28-31(32,29-17-9-3-14(4-10-17)20(24)25)30-18-11-5-15(6-12-18)21(26)27/h1-12H</moldb-inchi> <moldb-inchikey>DMRUHNJUTAJPSU-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">477.34</moldb-average-mass> <moldb-mono-mass type="decimal">477.00318715</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>91616</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>CHEM045542</chemdb-id> <dsstox-id>DTXSID40214341</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00008424</stoff-ident-id> <susdat-id>NS00002966</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>165.14999999999995</moldb-polar-surface-area> <moldb-refractivity>117.39659999999999</moldb-refractivity> <moldb-polarizability>41.157942074616</moldb-polarizability> <moldb-rotatable-bond-count>9</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>5.47</moldb-alogps-logp> <moldb-alogps-logs>-5.92</moldb-alogps-logs> <moldb-alogps-solubility>5.76e-04 g/l</moldb-alogps-solubility> </compound>