{"ymdb_id":"YMDB16050","created_at":"2016-08-03T23:52:25.000Z","updated_at":"2016-09-12T20:54:17.000Z","name":"Methyl salicylate","cas":null,"state":"Liquid","melting_point":null,"description":"Methyl salicylate belongs to the class of chemical entities known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":null,"synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":null,"cs_id":null,"foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"methyl 2-hydroxybenzoate","traditional_iupac":"methyl salicylate","logp":"2.3231574583333336","pka":null,"alogps_solubility":"5.73e+00 g/l","alogps_logp":"2.07","alogps_logs":"-1.42","acceptor_count":"2","donor_count":"1","rotatable_bond_count":"2","polar_surface_area":"46.53","refractivity":"40.0642","polarizability":"14.982038591572135","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-4.287418929758233","pka_strongest_acidic":"9.722685015540604","bioavailability":"1","number_of_rings":"1","rule_of_five":"1","ghose_filter":"0","veber_rule":"0","mddr_like_rule":"0","synonyms":[],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":19845354,"citation":"Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD. (2009). \"Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning.\" J Agric Food Chem. 2009 Nov 11;57(21):10313-22."}],"proteins":[]}