44533 <common-name>metabolite CGA 50720 of S-Metolachlor</common-name> <description>metabolite CGA 50720 of S-Metolachlor belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the chemical formula C11H13NO3 and an average molecular weight of 207.23 g/mol.</description> <cas>152019-74-4</cas> <pubchem-id>28710564</pubchem-id> <chemical-formula>C11H13NO3</chemical-formula> <weight>207.23</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">2016-06-03T10:53:51Z</created-at> <updated-at type="dateTime">2026-08-18T09:46:31Z</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)=C1NC(=O)C(O)=O</moldb-smiles> <moldb-formula>C11H13NO3</moldb-formula> <moldb-inchi>InChI=1S/C11H13NO3/c1-3-8-6-4-5-7(2)9(8)12-10(13)11(14)15/h4-6H,3H2,1-2H3,(H,12,13)(H,14,15)</moldb-inchi> <moldb-inchikey>SAWXESXDACFEPC-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">207.229</moldb-average-mass> <moldb-mono-mass type="decimal">207.089543283</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>1.4</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>25563476</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>CHEM043428</chemdb-id> <dsstox-id>DTXSID80651579</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>Übersicht nicht relevanter Grundwassermetaboliten von Pflanzenschutzmittel-Wirkstoffen_BVL_2010</stoff-ident-origin> <stoff-ident-id>SI00002350</stoff-ident-id> <susdat-id>NS00005723</susdat-id> <iupac>2-(2-ethyl-6-methylanilino)-2-oxoacetic acid</iupac> <moldb-polar-surface-area>66.4</moldb-polar-surface-area> <moldb-refractivity>57.39930000000001</moldb-refractivity> <moldb-polarizability>21.097420943717115</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>3.1326764149903923</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-6.152575269460513</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>1.67</moldb-alogps-logp> <moldb-alogps-logs>-3.19</moldb-alogps-logs> <moldb-alogps-solubility>1.35e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Carboxylic acids and derivatives</klass> <subklass>Amino acids, peptides, and analogues</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0187509</sync-id> <structure-inchikey>SAWXESXDACFEPC-UHFFFAOYSA-N</structure-inchikey> 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<structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAPAAAADwAAAIABBgBgAAAAAQMGAGAAAAAC AgZAKAAAAAMEBkBoAAAAAwMBBkBoAAAAAwMBBkBoAAAAAwMBBkAoAAAAAwQG AGAAAAABAwZAKAAAAAMEBwBoAAAAAwIBBgAoAAAAAwQIACgAAAADAgYAKAAA AAMECABoAAAAAwEBCAAoAAAAAwILAAEAAQIAAgNoDAMEaAwEBWgMBQZoDAYH AAYIaAwICSAJCiAKCygCCgwgDA0gDA4oAggCaAxCAQAAAAYCCAYFBAMXBAAA AAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:12:06Z</structure-indexed-at> </compound>