Record Information
Creation date2015-10-09 22:33:35 UTC
Update date2017-01-19 02:36:42 UTC
FoodComEx IDPC000954
FoodDB RecordFDB008735
Chemical Information
Description1,2,3-trihydroxybenzene, also known as pyrogallic acid or 1,2,3-benzenetriol, is a member of the class of compounds known as 5-unsubstituted pyrrogallols. 5-unsubstituted pyrrogallols are pyrrogallols that are unsubstituted at th5-position of the benzene ring. 1,2,3-trihydroxybenzene is soluble (in water) and a very weakly acidic compound (based on its pKa). 1,2,3-trihydroxybenzene can be found in arabica coffee, beer, cocoa powder, and coffee, which makes 1,2,3-trihydroxybenzene a potential biomarker for the consumption of these food products. 1,2,3-trihydroxybenzene can be found primarily in blood, feces, and urine. 1,2,3-trihydroxybenzene is an organic compound with the formula C6H3(OH)3. It is a white water-soluble solid although samples are typically brownish because of its sensitivity toward oxygen. It is one of three isomeric benzenetriols .
CAS Number87-66-1
Pyrogallic aciddb_source
Pyrogallol, 8CIdb_source
Chemical FormulaC6H6O3
IUPAC namebenzene-1,2,3-triol
InChI IdentifierInChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
Isomeric SMILES[H]OC1=CC=CC(O[H])=C1O[H]
Average Molecular Weight126.11
Monoisotopic Molecular Weight126.031694058
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 5-unsubstituted pyrrogallols. These are pyrrogallols that are unsubstituted at th5-position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
Sub ClassBenzenetriols and derivatives
Direct Parent5-unsubstituted pyrrogallols
Alternative Parents
  • 5-unsubstituted pyrrogallol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointNot Available
Foods of Origin
FoodContent Range AverageReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, up to 3 g
Delivery TimeNot Available
Storage Formsolid
Storage Conditions-80°C
StabilityNot Available
PurityNot Available
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Rosa Vazquez
Commercial Vendors
AKSci K567
Cayman Chemical 20347
Glentham GE8401
MetaSci HMDB0013674
Sigma-Aldrich HMDB0013674
Toronto Research Chemicals P997430