1.0 2020-02-10 19:47:24 UTC 2020-03-13 17:47:12 UTC BMDB0063714 BMDB63714 Orcinol 1,3-Dihydroxy-5-methylbenzene 3,5-Dihydroxytoluene 3,5-Toluenediol 3-Hydroxy-5-methylphenol 5-Methyl-1,3-benzenediol 5-Methyl-1,3-dihydroxybenzene 5-Methylresorcinol Orcin Orcinol, 14C-labeled CPD Orzin C7H8O2 124.139 124.052429498 5-methylbenzene-1,3-diol orcinol 504-15-4 CC1=CC(O)=CC(O)=C1 InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 OIPPWFOQEKKFEE-UHFFFAOYSA-N belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. Organic compounds Benzenoids Phenols Benzenediols Resorcinols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Hydrocarbon derivatives Meta cresols Organooxygen compounds Toluenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Hydrocarbon derivative M-cresol Monocyclic benzene moiety Organic oxygen compound Organooxygen compound Resorcinol Toluene Aromatic homomonocyclic compounds 5-alkylresorcinol a phenol dihydroxytoluene logp 1.01 ALOGPS logs -0.45 ALOGPS logp 1.88 ChemAxon pka_strongest_acidic 9.39 ChemAxon pka_strongest_basic -5.7 ChemAxon iupac 5-methylbenzene-1,3-diol ChemAxon average_mass 124.139 ChemAxon mono_mass 124.052429498 ChemAxon smiles CC1=CC(O)=CC(O)=C1 ChemAxon formula C7H8O2 ChemAxon inchi InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 ChemAxon inchikey OIPPWFOQEKKFEE-UHFFFAOYSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 35.06 ChemAxon polarizability 12.86 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 2 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::MsMs 1218787 Specdb::MsMs 1218788 Specdb::MsMs 1218789 Specdb::MsMs 1334500 Specdb::MsMs 1334501 Specdb::MsMs 1334502 Urine Samples collected from 16 multiparous Holstein cows Sun HZ, Wang DM, Wang B, Wang JK, Liu HY, Guan le L, Liu JX: Metabolomics of four biofluids from dairy cows: potential biomarkers for milk production and quality. J Proteome Res. 2015 Feb 6;14(2):1287-98. doi: 10.1021/pr501305g. Epub 2015 Jan 28. 25599412 C00727 16536 ORCINOL-CPD C00002661 Orcinol