13591 <common-name>1,2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, hydrochloride</common-name> <description nil="true"/> <cas>49745-95-1</cas> <pubchem-id nil="true"/> <chemical-formula>C18H24ClNO3</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-19T03:56:41Z</created-at> <updated-at type="dateTime">2026-04-05T23:05:53Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>Cl.CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1</moldb-smiles> <moldb-formula>C18H24ClNO3</moldb-formula> <moldb-inchi>InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H</moldb-inchi> <moldb-inchikey>BQKADKWNRWCIJL-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">337.841</moldb-average-mass> <moldb-mono-mass type="decimal">337.144471346</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM012486</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00089557</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>72.72</moldb-polar-surface-area> <moldb-refractivity>88.3911</moldb-refractivity> <moldb-polarizability>33.817198476305386</moldb-polarizability> <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>10.141794136413223</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>9.27034282848593</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>2.97</moldb-alogps-logp> <moldb-alogps-logs>-4.34</moldb-alogps-logs> <moldb-alogps-solubility>1.37e-02 g/l</moldb-alogps-solubility> </compound>