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CHEBI:181314 - Denatonium_TP222

ChEBI IDCHEBI:181314
ChEBI NameDenatonium_TP222
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SubmitterMetaboLights
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FormulaC13H20NO2
Net Charge+1
Average Mass222.308
Monoisotopic Mass222.14886
SMILESCC[N+](CC)(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C13H19NO2/c1-3-14(4-2,11-13(15)16)10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3/p+1
InChIKeyFCPJMWRSLGIKTQ-UHFFFAOYSA-O
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Denatonium_TP222 (CHEBI:181314) is a α-amino acid (CHEBI:33704)
IUPAC Name 
benzyl-(carboxymethyl)-diethylazanium