44514 <common-name>metabolite SYN 528702 of Dimethachlor</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id>71312309</pubchem-id> <chemical-formula>C15H21NO5S</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">2016-06-03T10:53:03Z</created-at> <updated-at type="dateTime">2026-03-31T17:57:39Z</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(CCSCC(O)C(O)=O)C(=O)CO</moldb-smiles> <moldb-formula>C15H21NO5S</moldb-formula> <moldb-inchi>InChI=1S/C15H21NO5S/c1-10-4-3-5-11(2)14(10)16(13(19)8-17)6-7-22-9-12(18)15(20)21/h3-5,12,17-18H,6-9H2,1-2H3,(H,20,21)</moldb-inchi> <moldb-inchikey>ITBMGKAFDVZYSP-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">327.4</moldb-average-mass> <moldb-mono-mass type="decimal">327.114043954</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM043409</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>Übersicht nicht relevanter Grundwassermetaboliten von Pflanzenschutzmittel-Wirkstoffen_BVL_2010</stoff-ident-origin> <stoff-ident-id>SI00002325</stoff-ident-id> <susdat-id>NS00009756</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>98.07000000000001</moldb-polar-surface-area> <moldb-refractivity>85.27279999999999</moldb-refractivity> <moldb-polarizability>33.665463245220764</moldb-polarizability> <moldb-rotatable-bond-count>8</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>3</moldb-donor-count> <moldb-pka-strongest-acidic>3.381866114080533</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.441109491524454</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>0.26</moldb-alogps-logp> <moldb-alogps-logs>-2.88</moldb-alogps-logs> <moldb-alogps-solubility>4.37e-01 g/l</moldb-alogps-solubility> </compound>