46827 <common-name>3,5-Diiodo-L-Thyronin</common-name> <description nil="true"/> <cas>1041-01-6</cas> <pubchem-id>44366756</pubchem-id> <chemical-formula>C15H13I2NO4</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">2016-06-03T13:37:23Z</created-at> <updated-at type="dateTime">2026-03-26T22:57:32Z</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>NC(CC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1)C(O)=O</moldb-smiles> <moldb-formula>C15H13I2NO4</moldb-formula> <moldb-inchi>InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)</moldb-inchi> <moldb-inchikey>ZHSOTLOTTDYIIK-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">525.077</moldb-average-mass> <moldb-mono-mass type="decimal">524.893394749</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>110252</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>CHEM045722</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>BfG,Schüsener 2015</stoff-ident-origin> <stoff-ident-id>SI00008856</stoff-ident-id> <susdat-id>NS00004949</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>92.78</moldb-polar-surface-area> <moldb-refractivity>100.06299999999999</moldb-refractivity> <moldb-polarizability>38.69552149080478</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>3</moldb-donor-count> <moldb-pka-strongest-acidic>0.33171965894530775</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>9.232461570060185</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>0.45</moldb-alogps-logp> <moldb-alogps-logs>-4.00</moldb-alogps-logs> <moldb-alogps-solubility>5.23e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Carboxylic acids and derivatives</klass> <subklass>Amino acids, peptides, and analogues</subklass> <paper-count type="integer">1</paper-count> <sync-id>CED0059240</sync-id> </compound>