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CHEBI:78250 - valerylsalicylic acid

ChEBI IDCHEBI:78250
ChEBI Namevalerylsalicylic acid
Stars
DefinitionA valerate ester that is salicylic acid in which the phenolic hydrogen is replaced by a valeryl (pentanoyl) group.
Last Modified25 February 2016
SubmitterSteve
DownloadsMolfile
FormulaC12H14O4
Net Charge0
Average Mass222.240
Monoisotopic Mass222.08921
SMILESCCCCC(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C12H14O4/c1-2-3-8-11(13)16-10-7-5-4-6-9(10)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)
InChIKeyWJHZBTMHUNVIKC-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
cyclooxygenase 1 inhibitor  A cyclooxygenase inhibitor that interferes with the action of cyclooxygenase 1.
ChEBI Ontology
Outgoing Relation(s)
valerylsalicylic acid (CHEBI:78250) has functional parent salicylic acid (CHEBI:16914)
valerylsalicylic acid (CHEBI:78250) has role cyclooxygenase 1 inhibitor (CHEBI:50630)
valerylsalicylic acid (CHEBI:78250) is a benzoic acids (CHEBI:22723)
valerylsalicylic acid (CHEBI:78250) is a salicylates (CHEBI:26596)
valerylsalicylic acid (CHEBI:78250) is a valerate ester (CHEBI:50871)
IUPAC Name 
2-(pentanoyloxy)benzoic acid
Synonyms  Source
Salicylic acid, valerateChemIDplus
2-pentanoyloxybenzoic acidChEBI
O-pentanoylsalicylic acidChEBI
2-valeryloxybenzoic acidChEBI
O-valerylsalicylic acidChEBI
valeryl salicylateChEBI
Manual XrefsDatabases
LSM-25643LINCS
Registry NumbersSources
Reaxys:3292055Reaxys
CAS:64206-54-8ChemIDplus
Citations