18035 <common-name>Sodium tyropanoate</common-name> <description nil="true"/> <cas>7246-21-1</cas> <pubchem-id nil="true"/> <chemical-formula>C15H17I3NNaO3</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">2016-05-22T03:47:56Z</created-at> <updated-at type="dateTime">2026-04-05T18:36:25Z</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>[Na+].CCCC([O-])=NC1=C(I)C=C(I)C(CC(CC)C(O)=O)=C1I</moldb-smiles> <moldb-formula>C15H17I3NNaO3</moldb-formula> <moldb-inchi>InChI=1S/C15H18I3NO3.Na/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22;/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22);/q;+1/p-1</moldb-inchi> <moldb-inchikey>KTVKGXZZBQCBGD-UHFFFAOYSA-M</moldb-inchikey> <moldb-average-mass type="decimal">663.008</moldb-average-mass> <moldb-mono-mass type="decimal">662.82402</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>CHEM016930</chemdb-id> <dsstox-id>DTXSID2023729</dsstox-id> <toxcast-id>23729</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00081224</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>72.72</moldb-polar-surface-area> <moldb-refractivity>126.62590000000003</moldb-refractivity> <moldb-polarizability>44.890049177958964</moldb-polarizability> <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>2.4414184612788343</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-0.33665949384139815</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>4.65</moldb-alogps-logp> <moldb-alogps-logs>-5.52</moldb-alogps-logs> <moldb-alogps-solubility>2.01e-03 g/l</moldb-alogps-solubility> </compound>