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ChEBI
> Main
CHEBI:3219 - bupropion
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ChEBI Ontology
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ChEBI Name
bupropion
ChEBI ID
CHEBI:3219
Definition
An aromatic ketone that is propiophenone carrying a
tert
-butylamino group at position 2 and a chloro substituent at position 3 on the phenyl ring.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C13H18ClNO
Net Charge
0
Average Mass
239.74086
Monoisotopic Mass
239.10769
InChI
InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
InChIKey
SNPPWIUOZRMYNY-UHFFFAOYSA-N
SMILES
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
Roles Classification
Chemical Role
(s):
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 (Br
o
nsted acid).
(via
organic amino compound
)
Biological Role
(s):
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.
Application
(s):
antidepressant
Antidepressants are mood-stimulating drugs used primarily in the treatment of affective disorders and related conditions.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
bupropion (
CHEBI:3219
)
has role
antidepressant (
CHEBI:35469
)
bupropion (
CHEBI:3219
)
has role
environmental contaminant (
CHEBI:78298
)
bupropion (
CHEBI:3219
)
has role
xenobiotic (
CHEBI:35703
)
bupropion (
CHEBI:3219
)
is a
aromatic ketone (
CHEBI:76224
)
bupropion (
CHEBI:3219
)
is a
monochlorobenzenes (
CHEBI:83403
)
bupropion (
CHEBI:3219
)
is a
secondary amino compound (
CHEBI:50995
)
Incoming
(
R
)-bupropion (
CHEBI:36794
)
is a
bupropion (
CHEBI:3219
)
(
S
)-bupropion (
CHEBI:36793
)
is a
bupropion (
CHEBI:3219
)
IUPAC Name
2-(
tert
-butylamino)-1-(3-chlorophenyl)propan-1-one
Synonym
Source
Bupropion
KEGG COMPOUND
Manual Xrefs
Databases
435
DrugCentral
Bupropion
Wikipedia
C06860
KEGG COMPOUND
CPD-3481
MetaCyc
D07591
KEGG DRUG
DB01156
DrugBank
HMDB0001510
HMDB
LSM-1267
LINCS
View more database links
Registry Numbers
Types
Sources
2101062
Reaxys Registry Number
Reaxys
34841-39-9
CAS Registry Number
KEGG COMPOUND
34911-55-2
CAS Registry Number
ChemIDplus
Citations
Types
Sources
12826985
PubMed citation
Europe PMC
15876900
PubMed citation
Europe PMC
Last Modified
06 February 2018
General Comment
2014-10-29
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag