46863 <common-name>Methyl 4-hydroxy-3-nitrobenzoate</common-name> <description nil="true"/> <cas>99-42-3</cas> <pubchem-id>66835</pubchem-id> <chemical-formula>C8H7NO5</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">2016-06-03T13:39:39Z</created-at> <updated-at type="dateTime">2026-03-27T01:14:23Z</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>COC(=O)C1=CC(=C(O)C=C1)[N+]([O-])=O</moldb-smiles> <moldb-formula>C8H7NO5</moldb-formula> <moldb-inchi>InChI=1S/C8H7NO5/c1-14-8(11)5-2-3-7(10)6(4-5)9(12)13/h2-4,10H,1H3</moldb-inchi> <moldb-inchikey>GNCWCTBHZCBXGL-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">197.146</moldb-average-mass> <moldb-mono-mass type="decimal">197.032422329</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>60199</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>CHEM045758</chemdb-id> <dsstox-id>DTXSID7059197</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>BfG,Schüsener 2015</stoff-ident-origin> <stoff-ident-id>SI00008931</stoff-ident-id> <susdat-id>NS00007044</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>89.67</moldb-polar-surface-area> <moldb-refractivity>46.38470000000001</moldb-refractivity> <moldb-polarizability>17.477901280864305</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>5.739487934197754</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-6.893724269059176</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>1.99</moldb-alogps-logp> <moldb-alogps-logs>-2.23</moldb-alogps-logs> <moldb-alogps-solubility>1.16e+00 g/l</moldb-alogps-solubility> </compound>