17933 <common-name>Phenoxybenzamine</common-name> <description nil="true"/> <cas>59-96-1</cas> <pubchem-id>4768</pubchem-id> <chemical-formula>C18H22ClNO</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">2016-05-22T03:44:51Z</created-at> <updated-at type="dateTime">2026-05-14T16:52:59Z</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>DB00925</drugbank-id> <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>CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1</moldb-smiles> <moldb-formula>C18H22ClNO</moldb-formula> <moldb-inchi>InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3</moldb-inchi> <moldb-inchikey>QZVCTJOXCFMACW-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">303.826</moldb-average-mass> <moldb-mono-mass type="decimal">303.138992038</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.64</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4604</chemspider-id> <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>CHEM016828</chemdb-id> <dsstox-id>DTXSID0023458</dsstox-id> <toxcast-id>23458</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00009393</susdat-id> <iupac>benzyl(2-chloroethyl)(1-phenoxypropan-2-yl)amine</iupac> <moldb-polar-surface-area>12.47</moldb-polar-surface-area> <moldb-refractivity>88.91500000000003</moldb-refractivity> <moldb-polarizability>34.09244520583415</moldb-polarizability> <moldb-rotatable-bond-count>8</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>7.970203783069623</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>4.26</moldb-alogps-logp> <moldb-alogps-logs>-4.47</moldb-alogps-logs> <moldb-alogps-solubility>1.03e-02 g/l</moldb-alogps-solubility> </compound>