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CHEBI:193852 - Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid

ChEBI IDCHEBI:193852
ChEBI NameCarboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC14H20ClNO4
Net Charge0
Average Mass301.770
Monoisotopic Mass301.10809
SMILESCCCCNCC(O)COc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H20ClNO4/c1-2-3-6-16-8-11(17)9-20-13-7-10(14(18)19)4-5-12(13)15/h4-5,7,11,16-17H,2-3,6,8-9H2,1H3,(H,18,19)
InChIKeyIZPPAHZRVDTEHO-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
synthetic microbial community (ncbitaxon:3229850) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3129)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid (CHEBI:193852) is a benzoic acids (CHEBI:22723)
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid (CHEBI:193852) is a organohalogen compound (CHEBI:17792)
IUPAC Name 
3-[3-(butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid
Manual XrefsDatabases
HMDB0061131HMDB
157175ChemSpider
Registry NumbersSources
CAS:95148-50-8ChemIDplus