Mrv0541 11181311012D          

 12 13  0  0  0  0            999 V2000
    3.9347   -1.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9347   -1.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494   -0.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654   -2.1765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398   -0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398   -2.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7713   -1.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4925   -0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -1.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -1.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662   -0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <ID>
CHEBI:8994

> <NAME>
safrole

> <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.

> <STAR>
3

> <SYNONYM>
shikimole; shikimol; safrol; m-allylpyrocatechin methylene ether; allylcatechol methylene ether; 5-allyl-benzo[1,3]dioxole; 5-(2-propenyl)-1,3-benzodioxole; 4-allylpyrocatechol formaldehyde acetal; 4-allyl-1,2-methylenedioxybenzene; 3-(3,4-methylenedioxyphenyl)prop-1-ene; 3,4-(methylenedioxy)allylbenzene; 1-allyl-3,4-methylenedioxybenzene; 1,2-methylenedioxy-4-allylbenzene

> <IUPAC_NAME>
5-allyl-1,3-benzodioxole

> <FORMULA>
C10H10O2

> <MASS>
162.18520

> <MONOISOTOPIC_MASS>
162.06808

> <CHARGE>
0

> <SMILES>
C=CCc1ccc2OCOc2c1

> <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

> <CAS_REGISTRY_NUMBER>
94-59-7

> <REAXYS_REGISTRY_NUMBER>
136380

> <CHEMIDPLUS>
94-59-7

> <KEGG_COMPOUND_ACCESSION>
C10490

> <KNAPSACK_ACCESSION>
C00002771

> <NIST_CHEMISTRY_WEBBOOK>
94-59-7

> <WIKIPEDIA_ACCESSION>
Safrole

> <PUBMED_CITATION>
14422; 15334724; 19656034; 21089955; 21173435; 21591240; 21863093; 23112005; 24150866; 6191767; 7030889; 7806308

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