<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4727</id>
  <title>T3D4672</title>
  <common-name>4,4'-Methylenedianiline</common-name>
  <description>4,4'-methylenedianiline belongs to the family of Diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups[1].</description>
  <cas>101-77-9</cas>
  <pubchem-id>7577</pubchem-id>
  <chemical-formula>C13H14N2</chemical-formula>
  <weight>198.26</weight>
  <appearance>White powder.</appearance>
  <melting-point>92.5 °C</melting-point>
  <boiling-point></boiling-point>
  <density nil="true"/>
  <solubility>1 mg/mL at 25 °C</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure>Inhalation, oral, dermal</route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity>After 4,4'-Methylenedianiline enters to our body, it is transported in the blood or stored in tissues. The N-N-acetylation of the compound leads to the formation of some toxic derivatives. The liver and thyroid are the targets of 4,4'-methylenedianiline in animals.</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">2014-09-11T02:04:13Z</created-at>
  <updated-at type="dateTime">2026-04-16T20:50:24Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia></wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id>C14288</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id>32506</chebi-id>
  <biocyc-id></biocyc-id>
  <ctd-id></ctd-id>
  <stitch-id></stitch-id>
  <drugbank-id></drugbank-id>
  <pdb-id></pdb-id>
  <actor-id></actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>NC1=CC=C(CC2=CC=C(N)C=C2)C=C1</moldb-smiles>
  <moldb-formula>C13H14N2</moldb-formula>
  <moldb-inchi>InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2</moldb-inchi>
  <moldb-inchikey>YBRVSVVVWCFQMG-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">198.2637</moldb-average-mass>
  <moldb-mono-mass type="decimal">198.115698458</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>1.59</logp>
  <hmdb-id>HMDB41808</hmdb-id>
  <chembl-id>CHEMBL85728</chembl-id>
  <chemspider-id>7296</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>CHEM003630</chemdb-id>
  <dsstox-id>DTXSID6022422</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac nil="true"/>
  <moldb-polar-surface-area>52.04</moldb-polar-surface-area>
  <moldb-refractivity>65.19600000000001</moldb-refractivity>
  <moldb-polarizability>22.480621576245372</moldb-polarizability>
  <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count>
  <moldb-acceptor-count>2</moldb-acceptor-count>
  <moldb-donor-count>2</moldb-donor-count>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic>4.8256718832674315</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>2</moldb-number-of-rings>
  <moldb-alogps-logp>2.04</moldb-alogps-logp>
  <moldb-alogps-logs>-3.51</moldb-alogps-logs>
  <moldb-alogps-solubility>6.12e-02 g/l</moldb-alogps-solubility>
</compound>
