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ChEBI
> Main
CHEBI:83478 - atenolol acid
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ChEBI Name
atenolol acid
ChEBI ID
CHEBI:83478
Definition
A monocarboxylic acid that is phenylacetic acid substituted by a 2-hydroxy-3-(propan-2-ylamino)propoxy group at position 4. It is a metabolite of the drug atenolol.
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This entity has been manually annotated by the ChEBI Team.
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Formula
C14H21NO4
Net Charge
0
Average Mass
267.32080
Monoisotopic Mass
267.14706
InChI
InChI=1S/C14H21NO4/c1-
10(2)
15-
8-
12(16)
9-
19-
13-
5-
3-
11(4-
6-
13)
7-
14(17)
18/h3-
6,10,12,15-
16H,7-
9H2,1-
2H3,(H,17,18)
InChIKey
PUQIRTNPJRFRCZ-UHFFFAOYSA-N
SMILES
CC(C)NCC(O)COc1ccc(CC(O)=O)cc1
Roles Classification
Chemical Role
(s):
Bronsted base
A molecular entity capable of accepting a hydron from a donor (Br
o
nsted acid).
(via
organic amino compound
)
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
Biological Role
(s):
drug metabolite
marine xenobiotic metabolite
Any metabolite produced by metabolism of a xenobiotic compound in marine macro- and microorganisms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
atenolol acid (
CHEBI:83478
)
has role
drug metabolite (
CHEBI:49103
)
atenolol acid (
CHEBI:83478
)
has role
marine xenobiotic metabolite (
CHEBI:83399
)
atenolol acid (
CHEBI:83478
)
is a
aromatic ether (
CHEBI:35618
)
atenolol acid (
CHEBI:83478
)
is a
monocarboxylic acid (
CHEBI:25384
)
atenolol acid (
CHEBI:83478
)
is a
secondary alcohol (
CHEBI:35681
)
atenolol acid (
CHEBI:83478
)
is a
secondary amino compound (
CHEBI:50995
)
IUPAC Name
{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}acetic acid
Synonyms
Sources
(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetic acid
ChemIDplus
Metoprolol acid
ChemIDplus
Registry Numbers
Types
Sources
56392-14-4
CAS Registry Number
ChemIDplus
8774963
Reaxys Registry Number
Reaxys
Citations
Types
Sources
24033151
PubMed citation
Europe PMC
24070867
PubMed citation
Europe PMC
25310538
PubMed citation
Europe PMC
Last Modified
11 November 2014