<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">3686</id>
  <title>T3D3633</title>
  <common-name>Quaternium-22</common-name>
  <description>Quaternium-22 is a quaternary ammonium salt found in numerous cosmetics. Its toxicity is due to its ability to act as a nitrosating agent, releasing potentially carcinogenic nitrosamines. (L1890)</description>
  <cas>51812-80-7</cas>
  <pubchem-id>40138</pubchem-id>
  <chemical-formula>C13H29ClN2O7</chemical-formula>
  <weight></weight>
  <appearance>White powder.</appearance>
  <melting-point></melting-point>
  <boiling-point></boiling-point>
  <density></density>
  <solubility></solubility>
  <specific-gravity></specific-gravity>
  <flash-point></flash-point>
  <vapour-pressure></vapour-pressure>
  <route-of-exposure>Oral (A2880) ; inhalation (A2880) ; dermal (L1889)</route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity>While quaternium-22 itself is not toxic, it is a nitrosating agent. Nitrosating agents may decompose and/or react to cause nitrosamine contamination. Nitrosamines are produced from secondary amines and amides in the presence of nitrite ions and are believed to be carcinogenic. Once in the body, nitrosamines are activated by cytochrome P-450 enzymes. They are then believed to induce their carcinogenic effects by forming DNA adducts at the N- and O-atoms. (L1889, L1890, A2878, A2879, A2880)</mechanism-of-toxicity>
  <metabolism>Nitrosamines can enter the body via ingestion, inhalation, or dermal contact. Once in the body, nitrosamines are metabolized by cytochrome P-450 enzymes, which essentially activates them into carcinogens. (A2878, A2879)</metabolism>
  <toxicity></toxicity>
  <lethaldose></lethaldose>
  <carcinogenicity>Not listed by IARC. Certain nitrosamines are classified by IARC as either probably or possibly carcinogenic to humans (Groups 2A and 2B, respectively). (L135)</carcinogenicity>
  <use-source>Quaternium-22 is a quaternary ammonium salt found in numerous cosmetics. (L1890)</use-source>
  <min-risk-level></min-risk-level>
  <health-effects>Quaternium-22 may react to produce nitrosamines, which are believed to be carcinogenic. (L1890)</health-effects>
  <symptoms></symptoms>
  <treatment></treatment>
  <created-at type="dateTime">2009-11-28T22:56:28Z</created-at>
  <updated-at type="dateTime">2026-04-02T23:01:09Z</updated-at>
  <interacting-proteins></interacting-proteins>
  <wikipedia nil="true"/>
  <uniprot-id></uniprot-id>
  <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>Cytochrome P450 2A1 (P11711) 
Cytochrome P450 2A6 (P11509) 
Cytochrome P450 2E1 (P05181) 
NAD(P)H dehydrogenase [quinone] 1 (P15559) 
(A2878, A2879)</metabolizing-proteins>
  <transporting-proteins nil="true"/>
  <moldb-smiles>[Cl-].C[N+](C)(CCO)CCCNC(=O)C(O)C(O)C(O)C(O)CO</moldb-smiles>
  <moldb-formula>C13H29ClN2O7</moldb-formula>
  <moldb-inchi>InChI=1S/C13H28N2O7.ClH/c1-15(2,6-7-16)5-3-4-14-13(22)12(21)11(20)10(19)9(18)8-17;/h9-12,16-21H,3-8H2,1-2H3;1H</moldb-inchi>
  <moldb-inchikey>FVEWVVDBRQZLSJ-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">360.832</moldb-average-mass>
  <moldb-mono-mass type="decimal">360.166328999</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>36682</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>CHEM002604</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00014027</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>150.48</moldb-polar-surface-area>
  <moldb-refractivity>90.08030000000002</moldb-refractivity>
  <moldb-polarizability>34.17782683823759</moldb-polarizability>
  <moldb-rotatable-bond-count>11</moldb-rotatable-bond-count>
  <moldb-acceptor-count>7</moldb-acceptor-count>
  <moldb-donor-count>7</moldb-donor-count>
  <moldb-pka-strongest-acidic>11.996247313241383</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-2.9742205204363943</moldb-pka-strongest-basic>
  <moldb-physiological-charge>1</moldb-physiological-charge>
  <moldb-number-of-rings>0</moldb-number-of-rings>
  <moldb-alogps-logp>-3.30</moldb-alogps-logp>
  <moldb-alogps-logs>-1.31</moldb-alogps-logs>
  <moldb-alogps-solubility>1.79e+01 g/l</moldb-alogps-solubility>
</compound>
