21151 <common-name>Nitrefazole</common-name> <description>Nitrefazole belongs to the imidazoles, a subclass of azoles within the organic compounds. It is classified as an organoheterocyclic compound with the formula C10H8N4O4 and an average molecular weight of 248.20 g/mol.</description> <cas>21721-92-6</cas> <pubchem-id>71900</pubchem-id> <chemical-formula>C10H8N4O4</chemical-formula> <weight>248.19</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">2016-05-22T06:43:57Z</created-at> <updated-at type="dateTime">2026-08-18T05:50:47Z</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>DB21292</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>CC1=NC(=CN1C1=CC=C(C=C1)N(=O)=O)N(=O)=O</moldb-smiles> <moldb-formula>C10H8N4O4</moldb-formula> <moldb-inchi>InChI=1S/C10H8N4O4/c1-7-11-10(14(17)18)6-12(7)8-2-4-9(5-3-8)13(15)16/h2-6H,1H3</moldb-inchi> <moldb-inchikey>NMTBSNPBIGRZBL-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">248.198</moldb-average-mass> <moldb-mono-mass type="decimal">248.054554754</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.1</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>64912</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>CHEM020046</chemdb-id> <dsstox-id>DTXSID2048826</dsstox-id> <toxcast-id>48826</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00004018</susdat-id> <iupac>2-methyl-4-nitro-1-(4-nitrophenyl)imidazole</iupac> <moldb-polar-surface-area>109.45999999999998</moldb-polar-surface-area> <moldb-refractivity>73.40999999999997</moldb-refractivity> <moldb-polarizability>22.654893929325574</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-0.09577994476636886</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>1.95</moldb-alogps-logp> <moldb-alogps-logs>-3.11</moldb-alogps-logs> <moldb-alogps-solubility>1.91e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organoheterocyclic compounds</superklass> <klass>Azoles</klass> <subklass>Imidazoles</subklass> <paper-count type="integer">11</paper-count> <sync-id>CED0027959</sync-id> <structure-inchikey>NMTBSNPBIGRZBL-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>4004000000000000000000000000040000000002000000000000000000000800000020000000000000000080000000080000000000020000000000000001000000000400040000000000000000200000000000000000004000100000040000000000000000000000040000000000000000000000000000000001000000000000000080020000000000000000000000000080000000000000000000000000000000000000000000000000400000000000000000000000000000000002000000200000000040000420040000001000040000000000000000000001000000000000000000000</structure-fingerprint> 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CwYXBAAAAAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:08:24Z</structure-indexed-at> </compound>