<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4912</id>
  <title>T3D4857</title>
  <common-name>2(3H)-Benzothiazolethione</common-name>
  <description>2(3H)-Benzothiazolethione is found in fruits. 2(3H)-Benzothiazolethione is a constituent of cranberries.

2(3H)-Benzothiazolethione belongs to the family of Benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-member ring with four carbon atoms, one nitrogen atom and one sulfur atom).</description>
  <cas>149-30-4</cas>
  <pubchem-id>21831736</pubchem-id>
  <chemical-formula>C7H5NS2</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point>177 - 179 °C</melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility>0.12 mg/mL at 24 °C</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure></route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity></mechanism-of-toxicity>
  <metabolism></metabolism>
  <toxicity></toxicity>
  <lethaldose></lethaldose>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source></use-source>
  <min-risk-level></min-risk-level>
  <health-effects></health-effects>
  <symptoms></symptoms>
  <treatment></treatment>
  <created-at type="dateTime">2014-09-11T05:19:30Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:26:58Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia></wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id>C14437</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id></ctd-id>
  <stitch-id></stitch-id>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id></actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>SC1=NC2=CC=CC=C2S1</moldb-smiles>
  <moldb-formula>C7H5NS2</moldb-formula>
  <moldb-inchi>InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)</moldb-inchi>
  <moldb-inchikey>InChIKey=YXIWHUQXZSMYRE-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">167.251</moldb-average-mass>
  <moldb-mono-mass type="decimal">166.986340545</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>2.42</logp>
  <hmdb-id>HMDB30524</hmdb-id>
  <chembl-id></chembl-id>
  <chemspider-id>13802256</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 nil="true"/>
  <structure-image-caption nil="true"/>
</compound>
