{"ymdb_id":"YMDB01597","created_at":"2011-08-31T03:26:17.000Z","updated_at":"2016-09-08T18:36:52.000Z","name":"2,4,6-Trichloroanisole","cas":"87-40-1","state":"Solid","melting_point":"61.5 oC","description":"2,4,6-Trichloroanisole is a chlorinated derivative of anisole. Haloanisoles are the product of the O-methylation of their corresponding halophenols, performed by some microorganisms found in the cork or wine barrels. Haloanisoles are responsible for the cork taint or moldy newspaper smell in wines that comes from wine contacting cork. [PMID: 21295311]","experimental_water_solubility":"0.01 mg/mL at 20 oC [PIRBAZARI, M et al.(1992)]","experimental_logp_hydrophobicity":"4.11 [OPPERHUIZEN,A \u0026 VOORS,PI (1987)]","location":null,"synthesis_reference":null,"chebi_id":"19333","hmdb_id":null,"kegg_id":null,"pubchem_id":"6884","cs_id":"6620","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"1,3,5-trichloro-2-methoxybenzene","traditional_iupac":"tyrene","logp":"3.6277085793333335","pka":null,"alogps_solubility":"2.36e-02 g/l","alogps_logp":"4.00","alogps_logs":"-3.95","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"1","polar_surface_area":"9.23","refractivity":"46.9356","polarizability":"18.308941710290895","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-4.932570752654442","pka_strongest_acidic":null,"bioavailability":"1","number_of_rings":"1","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":["1,3,5-Trichloro-2-methoxybenzene","Anisole, 2,4,6-trichloro-","Benzene, 1,3, 5-trichloro-2-methoxy-","Methyl 2,4,6-trichlorophenyl ether","Tyrene"],"pathways":[],"growth_conditions":[],"references":[],"proteins":[]}