<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">1055</id>
  <title>T3D1051</title>
  <common-name>(2E)-3-Benzyl-2-(nitromethylidene)-1,3-thiazolidine</common-name>
  <description>Aromatic heterocycle containing a nitromethylene substituent. Fast acting neurotoxicant, effective both by contact or oral ingestion; they are relatively safe to vertebrates and degrade rapidly in the environment. (T10)</description>
  <cas>94776-91-7</cas>
  <pubchem-id>6366557</pubchem-id>
  <chemical-formula>C11H12N2O2S</chemical-formula>
  <weight>236.061950</weight>
  <appearance>White powder.</appearance>
  <melting-point></melting-point>
  <boiling-point nil="true"/>
  <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> Acts as a neurotransmitter mimic , having both excitatory and depressant effects, eventually blocking postsynaptic nicotinic receptors. (T10)</mechanism-of-toxicity>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>Nitromethylenes are used as pesticides. (T10)</use-source>
  <min-risk-level nil="true"/>
  <health-effects>Nitromethylenes are neurotoxic. (T10)</health-effects>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2009-06-18T21:54:32Z</created-at>
  <updated-at type="dateTime">2026-04-05T15:27:08Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id></kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id></chebi-id>
  <biocyc-id></biocyc-id>
  <ctd-id nil="true"/>
  <stitch-id>(2E)-3-Benzyl-2-(nitromethylidene)-1,3-thiazolidine</stitch-id>
  <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]\C(=C1\SCCN1CC1=CC=CC=C1)N(=O)=O</moldb-smiles>
  <moldb-formula>C11H12N2O2S</moldb-formula>
  <moldb-inchi>InChI=1S/C11H12N2O2S/c14-13(15)9-11-12(6-7-16-11)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2/b11-9-</moldb-inchi>
  <moldb-inchikey>TULKOBWQIRTXSH-LUAWRHEFSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">236.29</moldb-average-mass>
  <moldb-mono-mass type="decimal">236.061948808</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id nil="true"/>
  <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>CHEM000908</chemdb-id>
  <dsstox-id>DTXSID70897080</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00075510</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>49.06</moldb-polar-surface-area>
  <moldb-refractivity>74.88759999999999</moldb-refractivity>
  <moldb-polarizability>23.69322176249236</moldb-polarizability>
  <moldb-rotatable-bond-count>3</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>1.8518982961458126</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>2</moldb-number-of-rings>
  <moldb-alogps-logp>1.13</moldb-alogps-logp>
  <moldb-alogps-logs>-3.21</moldb-alogps-logs>
  <moldb-alogps-solubility>1.46e-01 g/l</moldb-alogps-solubility>
</compound>
