<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">5007</id>
  <title>T3D4952</title>
  <common-name>5-Tert-butyl-2,4,6-trinitro-m-xylene</common-name>
  <description>Musk xylene, or 5-tert-butyl-2,4,6-trinitro-m-xylene, was the most widely used of the 'nitro-musks', a type of synthetic musk fragrance, which mimic natural musk. It has been used as a perfume fixative in a wide variety of consumer products, and is still used in some cosmetics and fragrances. Musk xylene was included in 2008 in the European Chemicals Agency (ECHA) list of Substances of Very High Concern (SVHC) due to its being a vPvB substance (very persistent and very bioaccumulative). Substances in the list of SVHCs are those for which ECHA is considering imposing a requirement for authorization for some or all uses.</description>
  <cas>81-15-2</cas>
  <pubchem-id>62329</pubchem-id>
  <chemical-formula>C12H15N3O6</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point></melting-point>
  <boiling-point></boiling-point>
  <density nil="true"/>
  <solubility></solubility>
  <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>3, not classifiable as to its carcinogenicity to humans. (L135)</carcinogenicity>
  <use-source>Musk xylene was the most widely used of the 'nitro-musks', a type of synthetic musk fragrance, which mimic natural musk. It has been used as a perfume fixative in a wide variety of consumer products, and is still used in some cosmetics and fragrances. (Wikipedia)</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-09-17T20:02:41Z</created-at>
  <updated-at type="dateTime">2026-03-26T23:01:48Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>62329</kegg-compound-id>
  <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>CC1=C(C(=C(C(C)=C1N(=O)=O)N(=O)=O)C(C)(C)C)N(=O)=O</moldb-smiles>
  <moldb-formula>C12H15N3O6</moldb-formula>
  <moldb-inchi>InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3</moldb-inchi>
  <moldb-inchikey>XMWRWTSZNLOZFN-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">297.264</moldb-average-mass>
  <moldb-mono-mass type="decimal">297.096085227</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL228513</chembl-id>
  <chemspider-id>56123</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>CHEM003908</chemdb-id>
  <dsstox-id>DTXSID1021405</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac>1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene</iupac>
</compound>
