9377 <common-name>Metconazole I</common-name> <description nil="true"/> <cas>125116-23-6</cas> <pubchem-id>86210</pubchem-id> <chemical-formula>C17H22ClN3O</chemical-formula> <weight>319.8</weight> <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">2016-05-19T02:42:22Z</created-at> <updated-at type="dateTime">2026-08-19T20:59:13Z</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>CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1</moldb-smiles> <moldb-formula>C17H22ClN3O</moldb-formula> <moldb-inchi>InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3</moldb-inchi> <moldb-inchikey>XWPZUHJBOLQNMN-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">319.83</moldb-average-mass> <moldb-mono-mass type="decimal">319.14514</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.7</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>77764</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>CHEM008272</chemdb-id> <dsstox-id>DTXSID4034497</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00000558</susdat-id> <iupac>5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol</iupac> <moldb-polar-surface-area>50.94</moldb-polar-surface-area> <moldb-refractivity>99.57269999999998</moldb-refractivity> <moldb-polarizability>34.267722843192004</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>13.681697151905034</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>2.2658320943184016</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>3.70</moldb-alogps-logp> <moldb-alogps-logs>-4.00</moldb-alogps-logs> <moldb-alogps-solubility>3.20e-02 g/l</moldb-alogps-solubility> <kingdom nil="true"/> <superklass nil="true"/> <klass nil="true"/> <subklass nil="true"/> </compound>