<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4932</id>
  <title>T3D4877</title>
  <common-name>1,2,4-Trimethylbenzene</common-name>
  <description>1,2,4-Trimethylbenzene is a colorless liquid with chemical formula C9H12. It is a flammable aromatic hydrocarbon with a strong odor. It occurs naturally in coal tar and petroleum (about 3%). It is nearly insoluble in water, but well-soluble in ethanol, diethyl ether, and benzene.</description>
  <cas>95-63-6</cas>
  <pubchem-id>7247</pubchem-id>
  <chemical-formula>C9H12</chemical-formula>
  <weight nil="true"/>
  <appearance></appearance>
  <melting-point>-43.8 °C</melting-point>
  <boiling-point>169-171°C</boiling-point>
  <density nil="true"/>
  <solubility>0.057 mg/mL at 25 °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">2014-09-11T05:20:27Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:26:58Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>http://en.wikipedia.org/wiki/1,2,4-Trimethylbenzene_</wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id>C14533</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id>34039</chebi-id>
  <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>CC1=CC(C)=C(C)C=C1</moldb-smiles>
  <moldb-formula>C9H12</moldb-formula>
  <moldb-inchi>InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3</moldb-inchi>
  <moldb-inchikey>InChIKey=GWHJZXXIDMPWGX-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">120.1916</moldb-average-mass>
  <moldb-mono-mass type="decimal">120.093900384</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp>3.63</logp>
  <hmdb-id>HMDB13733</hmdb-id>
  <chembl-id>CHEMBL1797280</chembl-id>
  <chemspider-id>6977</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>
