1.0 2010-04-08 22:08:13 UTC 2025-11-18 23:13:07 UTC FDB008735 1,2,3-Benzenetriol 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 . 1,2,3-Trihydroxybenzene Pyrogallic acid Pyrogallol Pyrogallol, 8CI C6H6O3 126.11 126.031694058 benzene-1,2,3-triol pyrogallol 87-66-1 [H]OC1=CC=CC(O[H])=C1O[H] InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H WQGWDDDVZFFDIG-UHFFFAOYSA-N 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. 5-unsubstituted pyrrogallols Organic compounds Benzenoids Phenols Benzenetriols and derivatives Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Hydrocarbon derivatives Polyols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 5-unsubstituted pyrrogallol Aromatic homomonocyclic compound Hydrocarbon derivative Monocyclic benzene moiety Organic oxygen compound Organooxygen compound Polyol Gallotannins a small molecule benzenetriol logp 0.34 ALOGPS logs -0.39 ALOGPS solubility 5.18e+01 g/l ALOGPS logp 1.06 ChemAxon pka_strongest_acidic 8.94 ChemAxon pka_strongest_basic -6 ChemAxon iupac benzene-1,2,3-triol ChemAxon average_mass 126.11 ChemAxon mono_mass 126.031694058 ChemAxon smiles [H]OC1=CC=CC(O[H])=C1O[H] ChemAxon formula C6H6O3 ChemAxon inchi InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H ChemAxon inchikey WQGWDDDVZFFDIG-UHFFFAOYSA-N ChemAxon polar_surface_area 60.69 ChemAxon refractivity 32 ChemAxon polarizability 11.57 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 152270 Specdb::NmrOneD 152271 Specdb::NmrOneD 152272 Specdb::NmrOneD 152273 Specdb::NmrOneD 152274 Specdb::NmrOneD 152275 Specdb::NmrOneD 152276 Specdb::NmrOneD 152277 Specdb::NmrOneD 152278 Specdb::NmrOneD 152279 Specdb::NmrOneD 152280 Specdb::NmrOneD 152281 Specdb::NmrOneD 152282 Specdb::NmrOneD 152283 Specdb::NmrOneD 152284 Specdb::NmrOneD 152285 Specdb::NmrOneD 152286 Specdb::NmrOneD 152287 Specdb::NmrOneD 152288 Specdb::NmrOneD 152289 Specdb::CMs 1236 Specdb::CMs 5798 Specdb::CMs 30127 Specdb::CMs 30677 Specdb::CMs 31574 Specdb::CMs 32191 Specdb::CMs 40160 Specdb::CMs 148182 Specdb::MsIr 2913 Specdb::MsIr 2914 Specdb::MsIr 2915 Specdb::MsMs 58578 Specdb::MsMs 58579 Specdb::MsMs 58580 Specdb::MsMs 114528 Specdb::MsMs 114529 Specdb::MsMs 114530 Specdb::MsMs 2244050 Specdb::MsMs 2246057 Specdb::MsMs 2246132 Specdb::MsMs 2248139 Specdb::MsMs 2248261 Specdb::MsMs 2250131 Specdb::MsMs 2250299 Specdb::MsMs 3048641 Specdb::MsMs 3048642 Specdb::MsMs 3048643 Specdb::MsMs 3118492 Specdb::MsMs 3118493 Specdb::MsMs 3118494 HMDB0013674 Arabica coffee Type 1 specific Coffea arabica 13443 0.4725 0.545099984 0.399899989 mg/100 g Beer Type 2 specific 0.01805 0.031399999 0.0047 mg/100 g Cocoa powder Type 2 specific 0.1857 0.185699999 0.185699999 mg/100 g Coffee Type 1 generic Coffea 13442 0.5451 0.545099984 0.545099984 mg/100 g Eggplant Type 1 specific Solanum melongena 4111 Robusta coffee Type 1 specific Coffea canephora 49390 0.5451 0.545099984 0.545099984 mg/100 g