<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4695</id>
  <title>T3D4641</title>
  <common-name>P-Bromophenylacetylurea</common-name>
  <description>P-Bromophenylacetylurea is an electrophilic neurotoxicants which can cause significant morphological and functional damage to nerve cells in the CNS and PNS. Presumably cell toxicity occurs when adduct formation disrupts the structure and/or function of macromolecules. Protein adduction has been considered as a possible mechanism of neurotoxic action for the organophosphate insecticides, carbon disulfide, and the hexacarbon solvents.</description>
  <cas nil="true"/>
  <pubchem-id>107741</pubchem-id>
  <chemical-formula>C9H9BrN2O2</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point nil="true"/>
  <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">2014-09-08T02:39:19Z</created-at>
  <updated-at type="dateTime">2026-04-05T16:05:54Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <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>OC(=N)N=C(O)CC1=CC=C(Br)C=C1</moldb-smiles>
  <moldb-formula>C9H9BrN2O2</moldb-formula>
  <moldb-inchi>InChI=1S/C9H9BrN2O2/c10-7-3-1-6(2-4-7)5-8(13)12-9(11)14/h1-4H,5H2,(H3,11,12,13,14)</moldb-inchi>
  <moldb-inchikey>ICQRYPIUHBIXIF-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">257.084</moldb-average-mass>
  <moldb-mono-mass type="decimal">255.984740189</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>96907</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>CHEM003600</chemdb-id>
  <dsstox-id>DTXSID40184338</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00076287</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>76.67</moldb-polar-surface-area>
  <moldb-refractivity>66.5115</moldb-refractivity>
  <moldb-polarizability>21.03061110381246</moldb-polarizability>
  <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count>
  <moldb-acceptor-count>4</moldb-acceptor-count>
  <moldb-donor-count>3</moldb-donor-count>
  <moldb-pka-strongest-acidic>3.709521880548157</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>2.433742533084158</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>1.28</moldb-alogps-logp>
  <moldb-alogps-logs>-3.82</moldb-alogps-logs>
  <moldb-alogps-solubility>3.92e-02 g/l</moldb-alogps-solubility>
</compound>
