21788 <common-name>Brofoxine</common-name> <description>Brofoxine belongs to the benzoxazines, a class of organoheterocyclic compounds within the organic compounds. It has the chemical formula C10H10BrNO2 and an average molecular weight of 256.10 g/mol.</description> <cas>21440-97-1</cas> <pubchem-id>30630</pubchem-id> <chemical-formula>C10H10BrNO2</chemical-formula> <weight>256.1</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">2016-05-22T07:19:15Z</created-at> <updated-at type="dateTime">2026-08-17T21:00:37Z</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>DB20142</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(C)OC(O)=NC2=C1C=C(Br)C=C2</moldb-smiles> <moldb-formula>C10H10BrNO2</moldb-formula> <moldb-inchi>InChI=1S/C10H10BrNO2/c1-10(2)7-5-6(11)3-4-8(7)12-9(13)14-10/h3-5H,1-2H3,(H,12,13)</moldb-inchi> <moldb-inchikey>JRXGULDSFFLUAO-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">256.099</moldb-average-mass> <moldb-mono-mass type="decimal">254.989492</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.4</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>28428</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>CHEM020683</chemdb-id> <dsstox-id>DTXSID4057685</dsstox-id> <toxcast-id>57685</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00026870</susdat-id> <iupac>6-bromo-4,4-dimethyl-1H-3,1-benzoxazin-2-one</iupac> <moldb-polar-surface-area>41.82000000000001</moldb-polar-surface-area> <moldb-refractivity>58.803</moldb-refractivity> <moldb-polarizability>21.839817731587278</moldb-polarizability> <moldb-rotatable-bond-count>0</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>3.0012555941388968</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.039053001860542</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>2.89</moldb-alogps-logp> <moldb-alogps-logs>-3.74</moldb-alogps-logs> <moldb-alogps-solubility>4.70e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organoheterocyclic compounds</superklass> <klass>Benzoxazines</klass> <subklass nil="true"/> <paper-count type="integer">1</paper-count> <sync-id>CED0058120</sync-id> <structure-inchikey>JRXGULDSFFLUAO-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>80100000000000000000000000000000000000000000000000000000000008000000000080000000000002000000000000000800000000000000000080000000000000000008000000000000000800000000000000000800000000200000000010000000000000000100000000400010000000000000000000000000000000048000000000000000000000004000000000000000000000000000020200000000000000000000000080000000000000000000000000000000000000000000000004000002000000100000000000000000000000000000200000000400000000000000000000040800000000000000000000000080000000010000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAOAAAADwAAAIABBgBgAAAAAQMGACAAAAAE BgBgAAAAAQMIACgAAAADAgYAKAAAAAMECABoAAAAAwEBBwAoAAAAAwMGQCgA AAADBAZAKAAAAAMEBkBoAAAAAwMBBkAoAAAAAwQjACAAAAABBkBoAAAAAwMB BkBoAAAAAwMBCwABAAECAAEDAAMEIAQFIAQGKAIGByAHCGgMCAloDAkKaAwK CwAKDGgMDA1oDAgBAA0HaAxCAgAAAAYBCAcGBAMGCQoMDQcIFwQAAAAAAAAA Fg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:08:39Z</structure-indexed-at> </compound>