45080 <common-name>Cyanurodiamide (=Atrazin-desethyl-desisopropyl-2-hydroxy)</common-name> <description nil="true"/> <cas>645-92-1</cas> <pubchem-id>12583</pubchem-id> <chemical-formula>C3H5N5O</chemical-formula> <weight>127.11</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">2016-06-03T11:30:23Z</created-at> <updated-at type="dateTime">2026-04-17T18:10:16Z</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>OC1=NC(=N)NC(=N)N1</moldb-smiles> <moldb-formula>C3H5N5O</moldb-formula> <moldb-inchi>InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)</moldb-inchi> <moldb-inchikey>MASBWURJQFFLOO-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">127.1047</moldb-average-mass> <moldb-mono-mass type="decimal">127.049409807</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>12063</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>CHEM043975</chemdb-id> <dsstox-id>DTXSID3060950</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>Zweckverband Landeswasserversorgung Langenau</stoff-ident-origin> <stoff-ident-id>SI00004537</stoff-ident-id> <susdat-id>NS00003796</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>104.35000000000001</moldb-polar-surface-area> <moldb-refractivity>50.1935</moldb-refractivity> <moldb-polarizability>10.825135379540216</moldb-polarizability> <moldb-rotatable-bond-count>0</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>5</moldb-donor-count> <moldb-pka-strongest-acidic>-0.38523435158302544</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>15.065405786141644</moldb-pka-strongest-basic> <moldb-physiological-charge>2</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>-1.25</moldb-alogps-logp> <moldb-alogps-logs>-2.21</moldb-alogps-logs> <moldb-alogps-solubility>7.83e-01 g/l</moldb-alogps-solubility> </compound>