<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">3844</id>
  <title>T3D3789</title>
  <common-name>Acibenzolar-S-Methyl</common-name>
  <description>Acibenzolar-S-methyl is a fungicide that works by activating a plant's own defense system by increasing the transcription of W-box controlled genes such as CAD1, NPR1 and PR2. It is a methyl derivative of acibenzolar.</description>
  <cas>135158-54-2</cas>
  <pubchem-id>86412</pubchem-id>
  <chemical-formula>C8H6N2OS2</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point>133°C</melting-point>
  <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">2013-04-25T07:56:49Z</created-at>
  <updated-at type="dateTime">2026-03-26T20:27:30Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id>73178</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>CSC(=O)C1=CC=CC2=C1SN=N2</moldb-smiles>
  <moldb-formula>C8H6N2OS2</moldb-formula>
  <moldb-inchi>InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3</moldb-inchi>
  <moldb-inchikey>UELITFHSCLAHKR-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">210.276</moldb-average-mass>
  <moldb-mono-mass type="decimal">209.992154204</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL425055</chembl-id>
  <chemspider-id>77928</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>CHEM002750</chemdb-id>
  <dsstox-id>DTXSID1032519</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00002657</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>42.85</moldb-polar-surface-area>
  <moldb-refractivity>54.5393</moldb-refractivity>
  <moldb-polarizability>19.94905754515259</moldb-polarizability>
  <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count>
  <moldb-acceptor-count>3</moldb-acceptor-count>
  <moldb-donor-count>0</moldb-donor-count>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic>-1.3245174039110825</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>2</moldb-number-of-rings>
  <moldb-alogps-logp>1.62</moldb-alogps-logp>
  <moldb-alogps-logs>-2.72</moldb-alogps-logs>
  <moldb-alogps-solubility>4.05e-01 g/l</moldb-alogps-solubility>
</compound>
