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CHEBI:8994 - safrole

Default Structure
ChEBI IDCHEBI:8994
ChEBI Namesafrole
Stars
DefinitionA member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted by an allyl group at position 5. It is found in several plants, including black pepper, cinnamon and nutmeg, and is present in several essential oils, notably that of sassafras. It has insecticidal properties and has been used as a topical antiseptic. Although not thought to pose a significant carcinogenic risk to humans, findings of weak carcinogenicity in rats have resulted in the banning of its (previously widespread) use in perfumes and soaps, and as a food additive.
Last Modified28 July 2014
DownloadsMolfile
FormulaC10H10O2
Net Charge0
Average Mass162.188
Monoisotopic Mass162.06808
SMILESC=CCc1ccc2c(c1)OCO2
InChIInChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
InChIKeyZMQAAUBTXCXRIC-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
flavouring agent  A food additive that is used to added improve the taste or odour of a food.
Biological Roles:
flavouring agent  A food additive that is used to added improve the taste or odour of a food.
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Applications:
flavouring agent  A food additive that is used to added improve the taste or odour of a food.
insecticide  Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects.
ChEBI Ontology
Outgoing Relation(s)
safrole (CHEBI:8994) has role flavouring agent (CHEBI:35617)
safrole (CHEBI:8994) has role insecticide (CHEBI:24852)
safrole (CHEBI:8994) has role metabolite (CHEBI:25212)
safrole (CHEBI:8994) has role plant metabolite (CHEBI:76924)
safrole (CHEBI:8994) is a benzodioxoles (CHEBI:38298)
IUPAC Name 
5-allyl-1,3-benzodioxole
Synonyms  Source
1,2-methylenedioxy-4-allylbenzeneChemIDplus
1-allyl-3,4-methylenedioxybenzeneChemIDplus
3-(3,4-methylenedioxyphenyl)prop-1-eneNIST Chemistry WebBook
3,4-(methylenedioxy)allylbenzeneChemIDplus
4-allyl-1,2-methylenedioxybenzeneChemIDplus
4-allylpyrocatechol formaldehyde acetalChemIDplus
Manual XrefsDatabases
C00002771KNApSAcK
C10490KEGG COMPOUND
HMDB0033591HMDB
SafroleWikipedia
Registry NumbersSources
Reaxys:136380Reaxys
CAS:94-59-7NIST Chemistry WebBook
CAS:94-59-7KEGG COMPOUND
CAS:94-59-7ChemIDplus
Citations