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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2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

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.