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CHEBI:74932 - SureCN668028

ChEBI IDCHEBI:74932
ChEBI NameSureCN668028
Stars
DefinitionA nitrile that is phenylacetonitrile substituted by a carboxy and a methoxy group at positions 1 and 3 respectively.
Last Modified2 September 2013
Submittermwilliams
DownloadsMolfile
FormulaC10H9NO3
Net Charge0
Average Mass191.186
Monoisotopic Mass191.05824
SMILESCOc1cccc(C(=O)O)c1CC#N
InChIInChI=1S/C10H9NO3/c1-14-9-4-2-3-8(10(12)13)7(9)5-6-11/h2-4H,5H2,1H3,(H,12,13)
InChIKeyGVJMTMMPLOGKCG-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
SureCN668028 (CHEBI:74932) has functional parent phenylacetonitrile (CHEBI:25979)
SureCN668028 (CHEBI:74932) has role metabolite (CHEBI:25212)
SureCN668028 (CHEBI:74932) is a aromatic ether (CHEBI:35618)
SureCN668028 (CHEBI:74932) is a methoxybenzoic acid (CHEBI:25238)
SureCN668028 (CHEBI:74932) is a nitrile (CHEBI:18379)
IUPAC Name 
2-(cyanomethyl)-3-methoxybenzoic acid
Registry NumbersSources
Reaxys:14502141Reaxys