<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">3931</id>
  <title>T3D3876</title>
  <common-name>Mesotrione</common-name>
  <description>Mesotrione is an herbicide sold under the brand names Callisto and Tenacity. It is a synthetic analog of leptospermone developed to mimic the effects of this natural herbicide. Mesotrione works by inhibiting the plant enzyme 4-hydroxyphenylpyruvate dioxygenase (HPPD) which is necessary for carotenoid biosynthesis. Without the protection from carotenoids, the chlorophyll necessary for plant growth is degraded by sunlight.</description>
  <cas>104206-82-8</cas>
  <pubchem-id>175967</pubchem-id>
  <chemical-formula>C14H13NO7S</chemical-formula>
  <weight nil="true"/>
  <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">2013-04-25T07:56:52Z</created-at>
  <updated-at type="dateTime">2026-05-20T17:28:50Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id>38321</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>[H]C1=C([H])C(=C([H])C(=C1C(=O)C1([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C1=O)[N+]([O-])=O)S(=O)(=O)C([H])([H])[H]</moldb-smiles>
  <moldb-formula>C14H13NO7S</moldb-formula>
  <moldb-inchi>InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3</moldb-inchi>
  <moldb-inchikey>KPUREKXXPHOJQT-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">339.321</moldb-average-mass>
  <moldb-mono-mass type="decimal">339.041272465</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL1873440</chembl-id>
  <chemspider-id>153301</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>CHEM002837</chemdb-id>
  <dsstox-id>DTXSID7032424</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00000240</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>131.17</moldb-polar-surface-area>
  <moldb-refractivity>80.37770000000002</moldb-refractivity>
  <moldb-polarizability>30.848519665937506</moldb-polarizability>
  <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count>
  <moldb-acceptor-count>7</moldb-acceptor-count>
  <moldb-donor-count>0</moldb-donor-count>
  <moldb-pka-strongest-acidic>2.3690247888442326</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-7.3113832717091825</moldb-pka-strongest-basic>
  <moldb-physiological-charge>-1</moldb-physiological-charge>
  <moldb-number-of-rings>2</moldb-number-of-rings>
  <moldb-alogps-logp>1.21</moldb-alogps-logp>
  <moldb-alogps-logs>-4.08</moldb-alogps-logs>
  <moldb-alogps-solubility>2.81e-02 g/l</moldb-alogps-solubility>
</compound>
