1.0 2020-03-10 17:00:56 UTC 2020-05-05 18:40:45 UTC BMDB0096084 BMDB96084 1,2,3-Trihydroxybenzene 1,2,3-Benzenetriol Benzene-1,2,3-triol Pyrogallic acid Pyrogallol Pyrogallate Acid, pyrogallic 1,2,3-Benzenetriol (acd/name 4.0) 1,2,3-Trihydroxy-benzene 1,2,3-Trihydroxybenzen 2,3-Dihydroxyphenol C.I. oxidation base 32 Fouramine base ap Fouramine brown ap Fourrine 85 Fourrine PG Phenol Piral Pyro 1,2,3-Trihydroxybenzene 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. Organic compounds Benzenoids Phenols Benzenetriols and derivatives 5-unsubstituted pyrrogallols 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 Aromatic homomonocyclic compounds Gallotannins a small molecule benzenetriol logp 0.34 ALOGPS logs -0.39 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 number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon 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 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 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under corn stover based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 FDB008735 655 13835557 C01108 1057 C00002670 16164 PYROGALLOL Pyrogallol