16055 <common-name>2-Naphthalenecarboxylic acid, 4-[(5-chloro-4-methyl-2-sulfophenyl)azo]-3-hydroxy-, barium salt (1:1)</common-name> <description nil="true"/> <cas>7585-41-3</cas> <pubchem-id>135564931</pubchem-id> <chemical-formula>C18H13ClN2O6S</chemical-formula> <weight>556.1</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">2016-05-19T04:39:36Z</created-at> <updated-at type="dateTime">2026-04-17T19:03:23Z</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>CC1=CC(=C(N\N=C2\C(=O)C(=CC3=CC=CC=C23)C(O)=O)C=C1Cl)S(O)(=O)=O</moldb-smiles> <moldb-formula>C18H13ClN2O6S</moldb-formula> <moldb-inchi>InChI=1S/C18H13ClN2O6S/c1-9-6-15(28(25,26)27)14(8-13(9)19)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24/h2-8,20H,1H3,(H,23,24)(H,25,26,27)/b21-16+</moldb-inchi> <moldb-inchikey>WAQBLNKOZKHMNC-LTGZKZEYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">420.82</moldb-average-mass> <moldb-mono-mass type="decimal">420.018285</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>CHEM014950</chemdb-id> <dsstox-id>DTXSID4027654</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006171</stoff-ident-id> <susdat-id>NS00078441</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>133.13</moldb-polar-surface-area> <moldb-refractivity>104.44549999999997</moldb-refractivity> <moldb-polarizability>39.67211678197461</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>8</moldb-acceptor-count> <moldb-donor-count>3</moldb-donor-count> <moldb-pka-strongest-acidic>-2.550713543393008</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>1.1248499042633664</moldb-pka-strongest-basic> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>1.57</moldb-alogps-logp> <moldb-alogps-logs>-4.71</moldb-alogps-logs> <moldb-alogps-solubility>8.28e-03 g/l</moldb-alogps-solubility> </compound>