46942 <common-name>Brombuterol</common-name> <description>Brombuterol belongs to the aniline and substituted anilines, a subclass of benzene and substituted derivatives within the organic compounds. It is a benzenoid with the chemical formula C12H18Br2N2O and an average molecular weight of 366.10 g/mol.</description> <cas>41937-02-4</cas> <pubchem-id>3084849</pubchem-id> <chemical-formula>C12H18Br2N2O</chemical-formula> <weight>366.09</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">2016-06-03T13:44:41Z</created-at> <updated-at type="dateTime">2026-08-18T19:30:45Z</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>CC(C)(C)NCC(O)C1=CC(Br)=C(N)C(Br)=C1</moldb-smiles> <moldb-formula>C12H18Br2N2O</moldb-formula> <moldb-inchi>InChI=1S/C12H18Br2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3</moldb-inchi> <moldb-inchikey>PLFUBWPEUSILSL-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">366.097</moldb-average-mass> <moldb-mono-mass type="decimal">363.978589</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.3</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>2341851</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>CHEM045837</chemdb-id> <dsstox-id>DTXSID50962083</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>NIVA/Waters</stoff-ident-origin> <stoff-ident-id>SI00009110</stoff-ident-id> <susdat-id>NS00000098</susdat-id> <iupac>1-(4-amino-3,5-dibromophenyl)-2-(tert-butylamino)ethanol</iupac> <moldb-polar-surface-area>58.28</moldb-polar-surface-area> <moldb-refractivity>79.0201</moldb-refractivity> <moldb-polarizability>30.68978044686897</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>3</moldb-donor-count> <moldb-pka-strongest-acidic>14.098742755572445</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>9.659859270641254</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>2.75</moldb-alogps-logp> <moldb-alogps-logs>-4.21</moldb-alogps-logs> <moldb-alogps-solubility>2.28e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Aniline and substituted anilines</subklass> <paper-count type="integer">52</paper-count> <sync-id>CED0023156</sync-id> <structure-inchikey>PLFUBWPEUSILSL-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000800000804000002000000000000000000000000000100000000004100000000000000000000000000000800000000000000000000000000000000004000000000000000012000000800000000000000000000000800000000000000000010000004010000000100000000000000002000000000000000000000000000040000000000000000000000080001000000000000000000000000000000000100000000000002400080000000000000000004000000000000000000000000000002000000000000100000000000000000000000000000000000000000000000000000000000040000000000000000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAARAAAAEQAAAIABBgBgAAAAAQMGACAAAAAE BgBgAAAAAQMGAGAAAAABAwcAYAAAAAIBBgBgAAAAAgIGAGAAAAADAQgAYAAA AAEBBkAoAAAAAwQGQGgAAAADAwEGQCgAAAADBCMAIAAAAAEGQCgAAAADBAcA aAAAAAMBAgZAKAAAAAMEIwAgAAAAAQZAaAAAAAMDAQsAAQABAgABAwABBAAE BQAFBgAGBwAGCAAICWgMCQpoDAoLAAoMaAwMDSAMDmgMDg8ADhBoDBAIaAxC AQAAAAYIEA4MCgkXBAAAAAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:13:51Z</structure-indexed-at> </compound>