<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4400</id>
  <title>T3D4346</title>
  <common-name>Beta-Alanine</common-name>
  <description>Beta-alanine is the only naturally occurring beta-amino acid - the amino group is at the &amp;#946;-position from the carboxylate group. It is formed in vivo by the degradation of dihydrouracil and carnosine. It is a component of the naturally occurring peptides carnosine and anserine and also of pantothenic acid (Vitamin B-5) which itself is a component of coenzyme A. Under normal conditions, beta-alanine is metabolized into acetic acid. Since neuronal uptake and neuronal receptor sensitivity to beta-alanine have been demonstrated, the compound may be a false transmitter replacing gamma-aminobutyric acid. A rare genetic disorder, hyper-beta-alaninemia, has been reported.</description>
  <cas>107-95-9</cas>
  <pubchem-id>239</pubchem-id>
  <chemical-formula>C3H7NO2</chemical-formula>
  <weight>89.09</weight>
  <appearance>White powder.</appearance>
  <melting-point>200°C</melting-point>
  <boiling-point></boiling-point>
  <density nil="true"/>
  <solubility>545.0 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>Chronically high levels of beta-alanine are associated with at least 2 inborn errors of metabolism including: GABA-Transaminase Deficiency and Methylmalonate Semialdehyde Dehydrogenase Deficiency.</health-effects>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T06:30:45Z</created-at>
  <updated-at type="dateTime">2026-05-14T17:48:07Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>beta-Alanine</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C00099</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id>16958</chebi-id>
  <biocyc-id>B-ALANINE</biocyc-id>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id>DB03107</drugbank-id>
  <pdb-id>BAL</pdb-id>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>NCCC(O)=O</moldb-smiles>
  <moldb-formula>C3H7NO2</moldb-formula>
  <moldb-inchi>InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)</moldb-inchi>
  <moldb-inchikey>UCMIRNVEIXFBKS-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">89.0932</moldb-average-mass>
  <moldb-mono-mass type="decimal">89.047678473</moldb-mono-mass>
  <origin>Endogenous</origin>
  <state>Solid</state>
  <logp>-3.05</logp>
  <hmdb-id>HMDB00056</hmdb-id>
  <chembl-id>CHEMBL297569</chembl-id>
  <chemspider-id>234</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>&lt;p&gt;Erwin Grill, Ernst-Ludwig Winnacker, Meinhart H. Zenk, &amp;#8220;Cysteine-rich peptides having gamma-glutamic acid and beta-alanine units, a process for their preparation and their use.&amp;#8221; U.S. Patent US4883861, issued March, 1978.&lt;/p&gt;</synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003306</chemdb-id>
  <dsstox-id>DTXSID0030823</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00009116</susdat-id>
  <iupac>3-aminopropanoic acid</iupac>
  <moldb-polar-surface-area>63.32</moldb-polar-surface-area>
  <moldb-refractivity>20.7028</moldb-refractivity>
  <moldb-polarizability>8.617827871827803</moldb-polarizability>
  <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count>
  <moldb-acceptor-count>3</moldb-acceptor-count>
  <moldb-donor-count>2</moldb-donor-count>
  <moldb-pka-strongest-acidic>4.084398800362644</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>10.307201201262663</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>0</moldb-number-of-rings>
  <moldb-alogps-logp>-3.26</moldb-alogps-logp>
  <moldb-alogps-logs>0.74</moldb-alogps-logs>
  <moldb-alogps-solubility>4.94e+02 g/l</moldb-alogps-solubility>
</compound>
