FComEx: 1,2,3-Benzenetriol (PC000954)

Record Information

Version

1.0

Creation date

2015-10-09 22:33:35 UTC

Update date

2017-01-19 02:36:42 UTC

FoodComEx ID

PC000954

FoodDB Record

FDB008735

Chemical Information

Name

1,2,3-Benzenetriol

Description

1,2,3-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 Number

87-66-1

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
1,2,3-Trihydroxybenzene	db_source
Pyrogallic acid	db_source
Pyrogallol	manual
Pyrogallol, 8CI	db_source

Chemical Formula

C6H6O3

IUPAC name

benzene-1,2,3-triol

InChI Identifier

InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H

InChI Key

WQGWDDDVZFFDIG-UHFFFAOYSA-N

Isomeric SMILES

[H]OC1=CC=CC(O[H])=C1O[H]

Average Molecular Weight

126.11

Monoisotopic Molecular Weight

126.031694058

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Benzenetriols and derivatives

Direct Parent

5-unsubstituted pyrrogallols

Alternative Parents

Substituents