1.0 2020-04-27 17:28:22 UTC 2021-01-06 19:07:02 UTC CDB006090 5-Ethylbenzene-1,3-diol 5-Ethyl-1,3-benzenediol also known as 5-Ethylbenzene-1,3-diol, 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. 5-Ethyl-1,3-benzenediol is an extremely weak basic (essentially neutral) compound (based on its pKa). 5-Ethylbenzene-1,3-diol is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5-Ethylbenzene-1,2,3-triol. It is generated by Dehydroxylase enzyme via a -4p-dehydroxylation-of-substituted-benzene reaction. This -4p-dehydroxylation-of-substituted-benzene occurs in human gut microbiota. 5-Ethyl-1,3-benzenediol is also a constituent of cannabis smoke. 5-Ethyl-1,3-benzenediol is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke (https://doi.org/10.1007/978-1-59259-947-9_2). C8H10O2 138.17 138.0681 5-ethylbenzene-1,3-diol 5-ethylbenzene-1,3-diol CCC1=CC(O)=CC(O)=C1 InChI=1S/C8H10O2/c1-2-6-3-7(9)5-8(10)4-6/h3-5,9-10H,2H2,1H3 MSFGJICDOLGZQK-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. Resorcinols Organic compounds Benzenoids Phenols Benzenediols Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Hydrocarbon derivatives Organooxygen compounds 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Hydrocarbon derivative Monocyclic benzene moiety Organic oxygen compound Organooxygen compound Resorcinol logp 1.67 ALOGPS logs -1.02 ALOGPS logp 2.32 ChemAxon pka_strongest_acidic 9.36 ChemAxon pka_strongest_basic -5.7 ChemAxon iupac 5-ethylbenzene-1,3-diol ChemAxon average_mass 138.17 ChemAxon mono_mass 138.0681 ChemAxon smiles CCC1=CC(O)=CC(O)=C1 ChemAxon formula C8H10O2 ChemAxon inchi InChI=1S/C8H10O2/c1-2-6-3-7(9)5-8(10)4-6/h3-5,9-10H,2H2,1H3 ChemAxon inchikey MSFGJICDOLGZQK-UHFFFAOYSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 39.66 ChemAxon polarizability 14.76 ChemAxon rotatable_bond_count 1 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 10684234 FDB084469 12795898