<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4537</id>
  <title>T3D4483</title>
  <common-name>Carboxin</common-name>
  <description>Carboxin is a systemic fungicide used to control seed and seedling diseases (smut, rot, blight) on barley, beans, canola, corn, cotton, oats, onions, peanuts, rice, rye, safflower, sorghum, soybeans, triticale, and wheat. Carboxin has been shown to have low acute toxicity. Toxicity Categories, which range from I (most toxic) to IV (least toxic), were III for the oral route of exposure, IV for inhalation, and III for dermal. Carboxin is a slight eye irritant (Toxicity Category III), is not a skin irritant (Toxicity Category IV), and is negative for dermal sensitization. The mechanism of toxicity for carboxin has not been fully investigated; however the primary target organs appear to be the liver and kidney. In carcinogenicity studies in rats and mice, carboxin did not demonstrate any significant evidence of carcinogenic potential. </description>
  <cas>5234-68-4</cas>
  <pubchem-id>21307</pubchem-id>
  <chemical-formula>C12H13NO2S</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point></melting-point>
  <boiling-point></boiling-point>
  <density nil="true"/>
  <solubility></solubility>
  <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">2014-08-29T06:51:39Z</created-at>
  <updated-at type="dateTime">2026-05-14T18:09:40Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C11255</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>DB04657</drugbank-id>
  <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=C(SCCO1)C(=O)NC1=CC=CC=C1</moldb-smiles>
  <moldb-formula>C12H13NO2S</moldb-formula>
  <moldb-inchi>InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)</moldb-inchi>
  <moldb-inchikey>GYSSRZJIHXQEHQ-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">235.302</moldb-average-mass>
  <moldb-mono-mass type="decimal">235.066699355</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>1.51</logp>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL1231667</chembl-id>
  <chemspider-id>20027</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>CHEM003443</chemdb-id>
  <dsstox-id>DTXSID0023951</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00002769</susdat-id>
  <iupac>2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide</iupac>
  <moldb-polar-surface-area>38.33</moldb-polar-surface-area>
  <moldb-refractivity>69.09630000000001</moldb-refractivity>
  <moldb-polarizability>24.865272014020697</moldb-polarizability>
  <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count>
  <moldb-acceptor-count>2</moldb-acceptor-count>
  <moldb-donor-count>1</moldb-donor-count>
  <moldb-pka-strongest-acidic>13.24322463843291</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-2.125282844764014</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>2</moldb-number-of-rings>
  <moldb-alogps-logp>1.65</moldb-alogps-logp>
  <moldb-alogps-logs>-2.64</moldb-alogps-logs>
  <moldb-alogps-solubility>5.36e-01 g/l</moldb-alogps-solubility>
</compound>
