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<compound>
  <id type="integer">3976</id>
  <title>T3D3921</title>
  <common-name>Sethoxydim</common-name>
  <description>Sethoxydim is an exogenous organic compound with the formula C17H29NO3S and an average molecular weight of 327.48 g/mol. It exists as a solid at room temperature. Sethoxydim belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds.

The compound is recorded as being found in or released from four sources: antennas in electrical and electronic equipment, drinking water in drinking water and water supply, and fencing and floors in building and construction. The recorded exposure route for this substance is oral. Sethoxydim interacts with five recorded protein targets, which include Cytochrome P450 3A4 (CYP3A4), Cytochrome P450 2B6 (CYP2B6), Nuclear receptor subfamily 1 group I member 2 (NR1I2), C-X-C motif chemokine 10 (CXCL10), and one other protein.</description>
  <cas>74051-80-2</cas>
  <pubchem-id>135503327</pubchem-id>
  <chemical-formula>C17H29NO3S</chemical-formula>
  <weight>327.5</weight>
  <appearance>White powder.</appearance>
  <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>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>This is a man-made compound that is used as a pesticide.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2013-04-25T07:56:54Z</created-at>
  <updated-at type="dateTime">2026-08-19T22:13:01Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C18539</kegg-compound-id>
  <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>CCC\C(=N/OCC)C1=C(O)CC(CC(C)SCC)CC1=O</moldb-smiles>
  <moldb-formula>C17H29NO3S</moldb-formula>
  <moldb-inchi>InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3/b18-14+</moldb-inchi>
  <moldb-inchikey>CSPPKDPQLUUTND-NBVRZTHBSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">327.482</moldb-average-mass>
  <moldb-mono-mass type="decimal">327.186814489</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>3.6</logp>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL326563</chembl-id>
  <chemspider-id>10442308</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></synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM002882</chemdb-id>
  <dsstox-id>DTXSID9024304</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00060331</susdat-id>
  <iupac>2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one</iupac>
  <moldb-polar-surface-area>58.89</moldb-polar-surface-area>
  <moldb-refractivity>94.31659999999998</moldb-refractivity>
  <moldb-polarizability>38.75916766783286</moldb-polarizability>
  <moldb-rotatable-bond-count>9</moldb-rotatable-bond-count>
  <moldb-acceptor-count>4</moldb-acceptor-count>
  <moldb-donor-count>1</moldb-donor-count>
  <moldb-pka-strongest-acidic>4.598579254829654</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>2.1680711036074687</moldb-pka-strongest-basic>
  <moldb-physiological-charge>-1</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>3.89</moldb-alogps-logp>
  <moldb-alogps-logs>-3.86</moldb-alogps-logs>
  <moldb-alogps-solubility>4.50e-02 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organic oxygen compounds</superklass>
  <klass>Organooxygen compounds</klass>
  <subklass>Carbonyl compounds</subklass>
  <paper-count type="integer">277</paper-count>
  <sync-id>CED0013658</sync-id>
  <structure-inchikey>CSPPKDPQLUUTND-NBVRZTHBSA-N</structure-inchikey>
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</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:01:01Z</structure-indexed-at>
</compound>
