46855 <common-name>1,3,9-Trimethylxanthin (Isocoffein)</common-name> <description nil="true"/> <cas>519-32-4</cas> <pubchem-id>1326</pubchem-id> <chemical-formula>C8H10N4O2</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">2016-06-03T13:39:11Z</created-at> <updated-at type="dateTime">2026-03-27T01:48:04Z</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>CN1C=NC2=C1N(C)C(=O)N(C)C2=O</moldb-smiles> <moldb-formula>C8H10N4O2</moldb-formula> <moldb-inchi>InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3</moldb-inchi> <moldb-inchikey>LPHGQDQBBGAPDZ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">194.194</moldb-average-mass> <moldb-mono-mass type="decimal">194.080375578</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>1286</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>CHEM045750</chemdb-id> <dsstox-id>DTXSID70199859</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>BfG,Schüsener 2015</stoff-ident-origin> <stoff-ident-id>SI00008917</stoff-ident-id> <susdat-id>NS00007739</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>58.440000000000005</moldb-polar-surface-area> <moldb-refractivity>48.5215</moldb-refractivity> <moldb-polarizability>18.87729533208951</moldb-polarizability> <moldb-rotatable-bond-count>0</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>2.3013077702032247</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>-0.20</moldb-alogps-logp> <moldb-alogps-logs>-1.23</moldb-alogps-logs> <moldb-alogps-solubility>1.15e+01 g/l</moldb-alogps-solubility> </compound>