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CHEBI:2549 - albuterol

ChEBI IDCHEBI:2549
ChEBI Namealbuterol
Stars
DefinitionA member of the class of phenylethanolamines that is 4-(2-amino-1-hydroxyethyl)-2-(hydroxymethyl)phenol having a tert-butyl group attached to the nirogen atom. It acts as a β-adrenergic agonist used in the treatment of asthma and chronic obstructive pulmonary disease (COPD).
Last Modified22 February 2017
DownloadsMolfile
FormulaC13H21NO3
Net Charge0
Average Mass239.315
Monoisotopic Mass239.15214
SMILESCC(C)(C)NCC(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
InChIKeyNDAUXUAQIAJITI-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Roles:
environmental contaminant  Any minor or unwanted substance introduced into the environment that can have undesired effects.
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
beta-adrenergic agonist  An agent that selectively binds to and activates β-adrenergic receptors.
xenobiotic  A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
Applications:
beta-adrenergic agonist  An agent that selectively binds to and activates β-adrenergic receptors.
bronchodilator agent  An agent that causes an increase in the expansion of a bronchus or bronchial tubes.
ChEBI Ontology
Outgoing Relation(s)
albuterol (CHEBI:2549) has role bronchodilator agent (CHEBI:35523)
albuterol (CHEBI:2549) has role environmental contaminant (CHEBI:78298)
albuterol (CHEBI:2549) has role xenobiotic (CHEBI:35703)
albuterol (CHEBI:2549) has role β-adrenergic agonist (CHEBI:35522)
albuterol (CHEBI:2549) is a phenols (CHEBI:33853)
albuterol (CHEBI:2549) is a phenylethanolamines (CHEBI:25990)
albuterol (CHEBI:2549) is a secondary amino compound (CHEBI:50995)
Incoming Relation(s)
albuterol sulfate (CHEBI:2550) has functional parent albuterol (CHEBI:2549)
(R)-salbutamol (CHEBI:8746) is a albuterol (CHEBI:2549)
IUPAC Name 
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
Synonyms  Source
ProventilKEGG DRUG
AlbuterolKEGG DRUG
SalbutamolChemIDplus
Manual XrefsDatabases
D02147KEGG DRUG
AlbuterolWikipedia
DB01001DrugBank
HMDB0001937HMDB
LSM-5178LINCS
105DrugCentral
Registry NumbersSources
Reaxys:2213614Reaxys
CAS:18559-94-9KEGG DRUG
CAS:18559-94-9ChemIDplus
Citations