EMBL-EBI | Chemical Biology Resources | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:47231 - 1‐bromobutane

Default Structure
ChEBI IDCHEBI:47231
ChEBI Name1‐bromobutane
Stars
DefinitionA bromoalkane that is butane carrying a bromo substituent at position 1.
Last Modified28 July 2026
DownloadsMolfile
FormulaC4H9Br
Net Charge0
Average Mass137.020
Monoisotopic Mass135.98876
SMILESCCCCBr
InChIInChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3
InChIKeyMPPPKRYCTPRNTB-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Role:
alkylating agent  Highly reactive chemical that introduces alkyl radicals into biologically active molecules and thereby prevents their proper functioning. It could be used as an antineoplastic agent, but it might be very toxic, with carcinogenic, mutagenic, teratogenic, and immunosuppressant actions. It could also be used as a component of poison gases.
ChEBI Ontology
Outgoing Relation(s)
1‐bromobutane (CHEBI:47231) has role alkylating agent (CHEBI:22333)
1‐bromobutane (CHEBI:47231) is a bromoalkane (CHEBI:22929)
IUPAC Name 
1-bromobutane
Synonyms  Source
1-butyl bromideCAS
butyl bromideCAS
n-BuBrChEBI
n-butyl bromideCAS
UniProt Name  Source
1‐bromobutaneUniProt
Manual XrefsDatabases
1-BromobutaneWikipedia
BBUPDBeChem
Registry NumbersSources
Reaxys:1098260Reaxys
CAS:109-65-9CAS
Citations