18596 <common-name>Metolachlor ESA</common-name> <description nil="true"/> <cas>171118-09-5</cas> <pubchem-id>6426849</pubchem-id> <chemical-formula>C15H23NO5S</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">2016-05-22T04:23:51Z</created-at> <updated-at type="dateTime">2026-03-25T19:45:40Z</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>CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CS(O)(=O)=O</moldb-smiles> <moldb-formula>C15H23NO5S</moldb-formula> <moldb-inchi>InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)</moldb-inchi> <moldb-inchikey>CIGKZVUEZXGYSV-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">329.41</moldb-average-mass> <moldb-mono-mass type="decimal">329.129694019</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4932269</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>CHEM017491</chemdb-id> <dsstox-id>DTXSID1037567</dsstox-id> <toxcast-id>37567</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00000295</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>83.91000000000001</moldb-polar-surface-area> <moldb-refractivity>84.5264</moldb-refractivity> <moldb-polarizability>33.67732232229882</moldb-polarizability> <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>-0.6756873133673862</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-4.11193723822833</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>0.64</moldb-alogps-logp> <moldb-alogps-logs>-3.66</moldb-alogps-logs> <moldb-alogps-solubility>7.20e-02 g/l</moldb-alogps-solubility> </compound>