<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">3938</id>
  <title>T3D3883</title>
  <common-name>Metsulfuron-methyl</common-name>
  <description>Metsulfuron-methyl (C14H15N5O6S) is an exogenous solid with an average molecular weight of 381.36 g/mol. Metsulfuron-methyl belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. In industrial contexts, the compound is used as an herbicide (PMC10645333) and as a degradant or impurity. Its recorded protein targets include the transient receptor potential cation channel subfamily A member 1 (TRPA1) and the urokinase plasminogen activator surface receptor (PLAUR).

The compound has been released from 43 recorded sources, including drinking water and water supply. Other sources include household items such as watch cases, as well as household cleaning and consumer products like bleaching agents, ash trays, tobacco pipes, and cigar cigarettes. It is also found in building and construction materials, including floors, ceilings, roofs, ladders, and fencing. Further sources include electrical and electronic equipment, such as antennas, amplifiers, coils, adjustable resistors, and auxiliary devices. Additionally, it is associated with food processing and cookware, specifically the processing of meats and fish, and the preparation of wine or sparkling wine, vinegar, and malt. The recorded exposure route for this compound is oral.</description>
  <cas>74223-64-6</cas>
  <pubchem-id>52999</pubchem-id>
  <chemical-formula>C14H15N5O6S</chemical-formula>
  <weight>381.37</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">2013-04-25T07:56:53Z</created-at>
  <updated-at type="dateTime">2026-08-19T05:46:44Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C10946</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id>39678</chebi-id>
  <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>COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1</moldb-smiles>
  <moldb-formula>C14H15N5O6S</moldb-formula>
  <moldb-inchi>InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)</moldb-inchi>
  <moldb-inchikey>RSMUVYRMZCOLBH-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">381.364</moldb-average-mass>
  <moldb-mono-mass type="decimal">381.074303927</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>1.5</logp>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL1229749</chembl-id>
  <chemspider-id>47883</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>CHEM002844</chemdb-id>
  <dsstox-id>DTXSID6023864</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00010090</susdat-id>
  <iupac>methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate</iupac>
  <moldb-polar-surface-area>149.47</moldb-polar-surface-area>
  <moldb-refractivity>92.38209999999995</moldb-refractivity>
  <moldb-polarizability>36.271935782418424</moldb-polarizability>
  <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count>
  <moldb-acceptor-count>8</moldb-acceptor-count>
  <moldb-donor-count>2</moldb-donor-count>
  <moldb-pka-strongest-acidic>3.4563326507332737</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>0.3006387241158782</moldb-pka-strongest-basic>
  <moldb-physiological-charge>-1</moldb-physiological-charge>
  <moldb-number-of-rings>2</moldb-number-of-rings>
  <moldb-alogps-logp>1.06</moldb-alogps-logp>
  <moldb-alogps-logs>-4.29</moldb-alogps-logs>
  <moldb-alogps-solubility>1.98e-02 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Benzenoids</superklass>
  <klass>Benzene and substituted derivatives</klass>
  <subklass>Benzoic acids and derivatives</subklass>
  <paper-count type="integer">526</paper-count>
  <sync-id>CED0011036</sync-id>
  <structure-inchikey>RSMUVYRMZCOLBH-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>10040000000000000000000000000000000000000001000000000120000002000800000000000000020000000000200000000040000000000100000800000000020000000000100000000000000000000000000010000000040000000000000002000080080000000000000800000000000000040000000800000000200000080000000000100000000000000000000000000000000000000000000080000200100000001000000080000000000000080000000000200000200000008000000000000000000002200000200000000000000008000000001008040000000000400000000000000000500000800000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAaAAAAGwAAAIABBgBgAAAAAQMIACgAAAAD
AgYAKAAAAAMECAAoAAAAAwIGQCgAAAADBAZAaAAAAAMDAQZAaAAAAAMDAQZA
aAAAAAMDAQZAaAAAAAMDAQZAKAAAAAMEEAAgAAAABggAKAAAAAMCCAAoAAAA
AwIHAGgAAAADAgEGACgAAAADBAgAKAAAAAMCBwBoAAAAAwIBBkAoAAAAAwQH
QCgAAAADAwZAKAAAAAMEBgBgAAAAAQMHQCgAAAADAwZAKAAAAAMECAAoAAAA
AwIGAGAAAAABAwdAKAAAAAMDCwABAAECIAIDKAICBCAEBWgMBQZoDAYHaAwH
CGgMCAloDAkKAAoLCAIKDAgCCg0ADQ4gDg8oAg4QIBARIBESaAwSE2gMExQA
ExVoDBUWaAwWFyAXGAAWGWgMCQRoDBkRaAxCAgAAAAYECQgHBgUGEhMVFhkR
FwQAAAAAAAAAFg==
</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:00:59Z</structure-indexed-at>
</compound>
