21895 <common-name>Acephylline</common-name> <description>Acephylline is an organic compound with the formula C9H10N4O4 and an average molecular weight of 238.20 g/mol. Acephylline belongs to the purines and purine derivatives, a subclass of imidazopyrimidines within the organic compounds. Industrially, the substance is utilized as a conditioner and softener. It has been recorded as being released from drinking water and water supply sources, with oral exposure identified as a recorded route.</description> <cas>652-37-9</cas> <pubchem-id>69550</pubchem-id> <chemical-formula>C9H10N4O4</chemical-formula> <weight>238.2</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">2016-05-22T07:25:46Z</created-at> <updated-at type="dateTime">2026-08-25T07:47:57Z</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>DB13573</drugbank-id> <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>CN1C2=C(N(CC(O)=O)C=N2)C(=O)N(C)C1=O</moldb-smiles> <moldb-formula>C9H10N4O4</moldb-formula> <moldb-inchi>InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)</moldb-inchi> <moldb-inchikey>HCYFGRCYSCXKNQ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">238.203</moldb-average-mass> <moldb-mono-mass type="decimal">238.070204818</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-1.1</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>62754</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>CHEM020790</chemdb-id> <dsstox-id>DTXSID6057796</dsstox-id> <toxcast-id>57796</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00001826</susdat-id> <iupac>2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid</iupac> <moldb-polar-surface-area>95.74000000000001</moldb-polar-surface-area> <moldb-refractivity>55.9158</moldb-refractivity> <moldb-polarizability>21.81266792857246</moldb-polarizability> <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>3.2622646839458302</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-1.0357759017948838</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>-0.80</moldb-alogps-logp> <moldb-alogps-logs>-1.21</moldb-alogps-logs> <moldb-alogps-solubility>1.47e+01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organoheterocyclic compounds</superklass> <klass>Imidazopyrimidines</klass> <subklass>Purines and purine derivatives</subklass> <paper-count type="integer">69</paper-count> <sync-id>CED0021396</sync-id> <structure-inchikey>HCYFGRCYSCXKNQ-UHFFFAOYSA-N</structure-inchikey> 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</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:08:42Z</structure-indexed-at> </compound>