safrole (CHEBI:8994)

ChEBI > Main

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name	safrole

ChEBI ID	CHEBI:8994

Definition	A 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.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Wikipedia	License

Read full article at Wikipedia

Formula

C10H10O2

Net Charge

Average Mass

162.18520

Monoisotopic Mass

162.06808

InChI

InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

InChIKey

ZMQAAUBTXCXRIC-UHFFFAOYSA-N

SMILES

C=CCc1ccc2OCOc2c1

Roles Classification
Biological Role(s):	plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. flavouring agent A food additive that is used to added improve the taste or odour of a food. metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

Application(s):	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	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	Sources
1,2-methylenedioxy-4-allylbenzene	ChemIDplus
1-allyl-3,4-methylenedioxybenzene	ChemIDplus
3,4-(methylenedioxy)allylbenzene	ChemIDplus
3-(3,4-methylenedioxyphenyl)prop-1-ene	NIST Chemistry WebBook
4-allyl-1,2-methylenedioxybenzene	ChemIDplus
4-allylpyrocatechol formaldehyde acetal	ChemIDplus
5-(2-propenyl)-1,3-benzodioxole	ChemIDplus
5-allyl-benzo[1,3]dioxole	ChEBI
allylcatechol methylene ether	NIST Chemistry WebBook
m-allylpyrocatechin methylene ether	ChEBI
safrol	ChemIDplus
shikimol	ChemIDplus
shikimole	ChemIDplus

Last Modified

28 July 2014