<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4660</id>
  <title>T3D4606</title>
  <common-name>Undecanoic acid</common-name>
  <description>Undecanoic acid is a medium chain length monocarboxylic acid that appears to be involved in the control of triacylglycerol synthesis.(A3740). It is found in breast milk produced by women in the United States (A3739), in infant formulas ( Mljekarstvo (2005), 55(2), 101-112.), in seminal plasma (A3738), and other fluids (A3736).</description>
  <cas>112-37-8</cas>
  <pubchem-id>8180</pubchem-id>
  <chemical-formula>C11H22O2</chemical-formula>
  <weight>186.29</weight>
  <appearance>White powder.</appearance>
  <melting-point>28.6 °C</melting-point>
  <boiling-point>228°C (442.4°F)</boiling-point>
  <density nil="true"/>
  <solubility>0.0522 mg/mL</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>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>This is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-09-05T17:13:05Z</created-at>
  <updated-at type="dateTime">2026-05-14T19:59:54Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C17715</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id>32368</chebi-id>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id>DB16857</drugbank-id>
  <pdb-id>11A</pdb-id>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CCCCCCCCCCC(O)=O</moldb-smiles>
  <moldb-formula>C11H22O2</moldb-formula>
  <moldb-inchi>InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)</moldb-inchi>
  <moldb-inchikey>ZDPHROOEEOARMN-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">186.2912</moldb-average-mass>
  <moldb-mono-mass type="decimal">186.161979948</moldb-mono-mass>
  <origin>Endogenous</origin>
  <state>Solid</state>
  <logp>4.42</logp>
  <hmdb-id>HMDB00947</hmdb-id>
  <chembl-id>CHEMBL108030</chembl-id>
  <chemspider-id>7888</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>Schreyer, Gerd; Schwarze, Werner; Weigert, Wolfgang.  Carboxylic acids by oxidation of vicinal diols.    Ger. Offen.  (1972),     10 pp.</synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003566</chemdb-id>
  <dsstox-id>DTXSID8021690</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00014192</susdat-id>
  <iupac>undecanoic acid</iupac>
  <moldb-polar-surface-area>37.3</moldb-polar-surface-area>
  <moldb-refractivity>54.078599999999994</moldb-refractivity>
  <moldb-polarizability>23.726368536377556</moldb-polarizability>
  <moldb-rotatable-bond-count>9</moldb-rotatable-bond-count>
  <moldb-acceptor-count>2</moldb-acceptor-count>
  <moldb-donor-count>1</moldb-donor-count>
  <moldb-pka-strongest-acidic>4.952019655228562</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge>-1</moldb-physiological-charge>
  <moldb-number-of-rings>0</moldb-number-of-rings>
  <moldb-alogps-logp>4.49</moldb-alogps-logp>
  <moldb-alogps-logs>-3.91</moldb-alogps-logs>
  <moldb-alogps-solubility>2.28e-02 g/l</moldb-alogps-solubility>
</compound>
