44516 <common-name>metabolite CGA 369873 of Dimethachlor</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id>139292176</pubchem-id> <chemical-formula>C10H13NO4S</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">2016-06-03T10:53:07Z</created-at> <updated-at type="dateTime">2026-03-31T17:54:43Z</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>CC1=CC=CC(C)=C1N=C(O)CS(O)(=O)=O</moldb-smiles> <moldb-formula>C10H13NO4S</moldb-formula> <moldb-inchi>InChI=1S/C10H13NO4S/c1-7-4-3-5-8(2)10(7)11-9(12)6-16(13,14)15/h3-5H,6H2,1-2H3,(H,11,12)(H,13,14,15)</moldb-inchi> <moldb-inchikey>ZNKNVJGSYJFDHT-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">243.28</moldb-average-mass> <moldb-mono-mass type="decimal">243.056529077</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>95594467</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>CHEM043411</chemdb-id> <dsstox-id>DTXSID901017801</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>Übersicht nicht relevanter Grundwassermetaboliten von Pflanzenschutzmittel-Wirkstoffen_BVL_2010</stoff-ident-origin> <stoff-ident-id>SI00002327</stoff-ident-id> <susdat-id>NS00009715</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>86.96000000000001</moldb-polar-surface-area> <moldb-refractivity>62.10230000000001</moldb-refractivity> <moldb-polarizability>23.44114994450374</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>-1.4975012004831099</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>0.9683895182778764</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>-0.53</moldb-alogps-logp> <moldb-alogps-logs>-2.87</moldb-alogps-logs> <moldb-alogps-solubility>3.25e-01 g/l</moldb-alogps-solubility> </compound>