46259 <common-name>7-[(ethoxycarbonyl)amino]-4-hydroxynaphthalene-2-sulfonic acid</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id>14818310</pubchem-id> <chemical-formula>C13H13NO6S</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">2016-06-03T12:52:26Z</created-at> <updated-at type="dateTime">2026-03-27T02:06:16Z</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>CCOC(=O)NC1=CC=C2C(O)=CC(=CC2=C1)S(O)(=O)=O</moldb-smiles> <moldb-formula>C13H13NO6S</moldb-formula> <moldb-inchi>InChI=1S/C13H13NO6S/c1-2-20-13(16)14-9-3-4-11-8(5-9)6-10(7-12(11)15)21(17,18)19/h3-7,15H,2H2,1H3,(H,14,16)(H,17,18,19)</moldb-inchi> <moldb-inchikey>JIHHLANXRPMYTR-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">311.31</moldb-average-mass> <moldb-mono-mass type="decimal">311.046358317</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>10763250</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>CHEM045154</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00007262</stoff-ident-id> <susdat-id>NS00008178</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>112.92999999999999</moldb-polar-surface-area> <moldb-refractivity>76.3468</moldb-refractivity> <moldb-polarizability>30.294109914924633</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>3</moldb-donor-count> <moldb-pka-strongest-acidic>-2.188403512683659</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-1.0268794156581444</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>0.31</moldb-alogps-logp> <moldb-alogps-logs>-3.16</moldb-alogps-logs> <moldb-alogps-solubility>2.14e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Naphthalenes</klass> <subklass>Naphthalene sulfonic acids and derivatives</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0156415</sync-id> </compound>