<?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 an exogenous organic compound with the formula C8H6N2OS2 and an average molecular weight of 210.28 g/mol. At room temperature, this substance exists as a solid. Acibenzolar-S-Methyl belongs to the benzothiadiazoles, a class of organoheterocyclic compounds within the organic compounds.

In terms of application, the compound serves as a plant activator and a biological fungicide. Industrially, it is utilized as a biocide. Its recorded protein targets include Cytochrome P450 1A2 (CYP1A2), Cytochrome P450 2A6 (CYP2A6), Cytochrome P450 2C19 (CYP2C19), and ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (CD38).

The compound is found in or released from 19 recorded sources. Within the category of electrical and electronic equipment, these sources include antennas, amplifiers, communication cables or conductors, auxiliary devices, and electric hearing aids, among seven others. In building and construction, it is associated with roofs, ceilings, floors, and tents or canopies. Additionally, it is found in food, cookware, and food processing, specifically in the treatment of hops and the preparation of malt, wine, or sparkling wine.</description>
  <cas>135158-54-2</cas>
  <pubchem-id>86412</pubchem-id>
  <chemical-formula>C8H6N2OS2</chemical-formula>
  <weight>210.3</weight>
  <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">2026-08-24T23:18:18Z</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>2.3</logp>
  <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>S-methyl 1,2,3-benzothiadiazole-7-carbothioate</iupac>
  <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>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organoheterocyclic compounds</superklass>
  <klass>Benzothiadiazoles</klass>
  <subklass nil="true"/>
  <paper-count type="integer">987</paper-count>
  <sync-id>CED0008654</sync-id>
  <structure-inchikey>UELITFHSCLAHKR-UHFFFAOYSA-N</structure-inchikey>
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  <structure-indexed-at type="dateTime">2026-09-19T04:00:55Z</structure-indexed-at>
</compound>
