44513 <common-name>metabolite CGA 50266 of Dimethachlor</common-name> <description>metabolite CGA 50266 of Dimethachlor belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. It has the formula C13H17NO4 and an average molecular weight of 251.28 g/mol.</description> <cas>1086384-49-7</cas> <pubchem-id>86290105</pubchem-id> <chemical-formula>C13H17NO4</chemical-formula> <weight>251.28</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">2016-06-03T10:53:01Z</created-at> <updated-at type="dateTime">2026-08-19T01:12:49Z</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>COCCN(C(=O)C(O)=O)C1=C(C)C=CC=C1C</moldb-smiles> <moldb-formula>C13H17NO4</moldb-formula> <moldb-inchi>InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)</moldb-inchi> <moldb-inchikey>MHGMSAFPNAKIRZ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">251.282</moldb-average-mass> <moldb-mono-mass type="decimal">251.115758031</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>1.8</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>28290253</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>CHEM043408</chemdb-id> <dsstox-id>DTXSID80891458</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>Übersicht nicht relevanter Grundwassermetaboliten von Pflanzenschutzmittel-Wirkstoffen_BVL_2010</stoff-ident-origin> <stoff-ident-id>SI00002324</stoff-ident-id> <susdat-id>NS00000332</susdat-id> <iupac>2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoacetic acid</iupac> <moldb-polar-surface-area>66.84</moldb-polar-surface-area> <moldb-refractivity>66.95770000000002</moldb-refractivity> <moldb-polarizability>25.85148892954108</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>3.1452565377786876</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-4.081397179368404</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>1.23</moldb-alogps-logp> <moldb-alogps-logs>-2.57</moldb-alogps-logs> <moldb-alogps-solubility>6.81e-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>CED0178090</sync-id> <structure-inchikey>MHGMSAFPNAKIRZ-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000800000000000000000000000000000000000000000000000000000000800000000000000000004000100000000020000200002000000000000000000000000000000000000000020000100000100000000000000000000010000010000000040000000004000000000000000000000000000000400000001000040000000800000000000000000000000000000000000000000000000000000000000000000000000080102000000000000010000000000000000000000000000000000000000000000000010000000000000002000000200000000000000000000000000000040000000000400080001000000000001000000000100</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`������� ������`�������`�������(�������(�������(�������(�������h��������(������@(������@(�������`������@h�������@h�������@h�������@(�������`�������������������� ��(��� �� � (�� �h����� h� �h���h���h����� h�B����� ��� �����������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:12:05Z</structure-indexed-at> </compound>