1.0 2020-05-05 15:49:53 UTC 2020-05-05 18:40:52 UTC BMDB0109685 Benzene-1,2,4-triol 1,2,4-Benzenetriol 1,2,4-Trihydroxybenzene Hydroxyhydroquinone Hydroxyquinol C6H6O3 126.11 126.031694058 benzene-1,2,4-triol 1,2,4-benzenetriol 533-73-3 OC1=CC(O)=C(O)C=C1 InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H GGNQRNBDZQJCCN-UHFFFAOYSA-N belongs to the class of organic compounds known as hydroxyquinols and derivatives. Hydroxyquinols and derivatives are compounds containing a 1,2,4-trihydroxybenzene moiety. Organic compounds Benzenoids Phenols Benzenetriols and derivatives Hydroxyquinols and derivatives 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 Aromatic homomonocyclic compound Hydrocarbon derivative Hydroxyquinol derivative Monocyclic benzene moiety Organic oxygen compound Organooxygen compound Polyol Aromatic homomonocyclic compounds a small molecule benzenetriol logp 0.26 ALOGPS logs -0.46 ALOGPS logp 1.06 ChemAxon pka_strongest_acidic 9.39 ChemAxon pka_strongest_basic -5.6 ChemAxon iupac benzene-1,2,4-triol ChemAxon average_mass 126.11 ChemAxon mono_mass 126.031694058 ChemAxon smiles OC1=CC(O)=C(O)C=C1 ChemAxon formula C6H6O3 ChemAxon inchi InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H ChemAxon inchikey GGNQRNBDZQJCCN-UHFFFAOYSA-N ChemAxon polar_surface_area 60.69 ChemAxon refractivity 32 ChemAxon polarizability 11.63 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::MsIr 10674 Specdb::MsIr 10675 Specdb::MsIr 10676 Specdb::CMs 1287 Specdb::CMs 50660 Specdb::CMs 69917 Specdb::CMs 134488 Specdb::CMs 142222 Specdb::MsMs 53268 Specdb::MsMs 53269 Specdb::MsMs 53270 Specdb::MsMs 137454 Specdb::MsMs 137455 Specdb::MsMs 137456 Specdb::MsMs 2725916 Specdb::MsMs 2725917 Specdb::MsMs 2725918 Specdb::MsMs 2956857 Specdb::MsMs 2956858 Specdb::MsMs 2956859 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 FDB004373 10331 10787 C02814 HQN 16971 C00031480 CPD-8130 Benzene-1,2,4-triol