<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4761</id>
  <title>T3D4706</title>
  <common-name>Nitrofen</common-name>
  <description>Nitrofen is an herbicide of the diphenyl ether class. Because of concerns about its carcinogenicity, the use of nitrofen is banned in the European Union and in the United States.</description>
  <cas>1836-75-5</cas>
  <pubchem-id>15787</pubchem-id>
  <chemical-formula>C12H7Cl2NO3</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point>70 °C</melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility>0.001 mg/mL at 22 °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>2B, possibly carcinogenic to humans. (L135)</carcinogenicity>
  <use-source></use-source>
  <min-risk-level></min-risk-level>
  <health-effects></health-effects>
  <symptoms></symptoms>
  <treatment></treatment>
  <created-at type="dateTime">2014-09-11T02:05:47Z</created-at>
  <updated-at type="dateTime">2026-05-20T17:30:24Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>http://en.wikipedia.org/wiki/nitrofen</wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id>C11065</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>ClC1=CC(Cl)=C(OC2=CC=C(C=C2)N(=O)=O)C=C1</moldb-smiles>
  <moldb-formula>C12H7Cl2NO3</moldb-formula>
  <moldb-inchi>InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H</moldb-inchi>
  <moldb-inchikey>XITQUSLLOSKDTB-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">284.095</moldb-average-mass>
  <moldb-mono-mass type="decimal">282.980298509</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>4.64</logp>
  <hmdb-id>HMDB41951</hmdb-id>
  <chembl-id>CHEMBL561004</chembl-id>
  <chemspider-id>15010</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"/>
  <chemdb-id>CHEM003664</chemdb-id>
  <dsstox-id>DTXSID7020970</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00000514</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>55.05</moldb-polar-surface-area>
  <moldb-refractivity>69.23310000000001</moldb-refractivity>
  <moldb-polarizability>25.25699547810158</moldb-polarizability>
  <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count>
  <moldb-acceptor-count>2</moldb-acceptor-count>
  <moldb-donor-count>0</moldb-donor-count>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic>-3.737806862184263</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>2</moldb-number-of-rings>
  <moldb-alogps-logp>4.88</moldb-alogps-logp>
  <moldb-alogps-logs>-5.46</moldb-alogps-logs>
  <moldb-alogps-solubility>9.93e-04 g/l</moldb-alogps-solubility>
</compound>
