isosafrole

Synonyms: "Isosafrole", "Izosafrol", "beta-Isosafrole", "Isosafrol", "5-(1-popenyl)-1,3-benzodioxole", "4-popenyl-1,2-methylenedioxybenzene", "4-propenylcatechol methylene ether", "5-prop-1-enyl-1,3-benzodioxole", "6-(1-Propenyl)-1,3-benzodioxole","1,2-Methylenedioxy-4-propenylbenzene", "3,4-(Methylenedioxy)-1-propenylbenzene"

Source: Isosafrole is used as a fragrance in perfumes and soaps.

Identifiers:

IUPAC Name: 5-[(E)-prop-1-enyl]-1,3-benzodioxole
CAS Number: 120-58-1
PubChem ID: 637796
InChiKey: VHVOLFRBFDOUSH-NSCUHMNNSA-N
Canonical SMILES: CC=CC1=CC2=C(C=C1)OCO2

Structural Properties:

Molecular Formula: C10H10O2
Molecular Weight: 162.188

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 2
Number of atoms different from hydrogen: 12

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Evidence Supporting This Chemical as an Endocrine Disruptor
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Bigelow SW, Nebert DW. 1982. The Ah regulatory gene product. Survey of nineteen polycyclic aromatic compounds' and fifteen benzo[a]pyrene metabolites' capacity to bind to the cytosolic receptor. Toxicol Lett 10(1):109-118. DOI: 10.1016/0378-4274(82)90276-4. URL: http://www.sciencedirect.com/science/article/pii/0378427482902764.

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