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Substance Name: Safrole
RN: 94-59-7
UNII: RSB34337V9
InChIKey: ZMQAAUBTXCXRIC-UHFFFAOYSA-N

Note

  • Constituent of several essential oils, notably sassafras. It has been used as a topical antiseptic and it is carcinogenic to the liver so it is no longer used as a flavoring agent in foods.

Molecular Formula

  • C10-H10-O2

Molecular Weight

  • 162.187
 

Classification Codes

Classification Codes

  • Mutation Data
  • Natural Product
  • Reproductive Effect
  • Skin / Eye Irritant
  • Tumor Data

Superlist Classification Codes

  • Overall Carcinogenic Evaluation: Group 2B
  • Reasonably Anticipated to be a Carcinogen
  • Reportable Quantity (RQ) = 100 lb

Names and Synonyms

Name of Substance

  • Safrole

MeSH Heading

  • Safrole

Synonyms

  • 1,2-Methylenedioxy-4-allylbenzene
  • 1,3-Benzodioxole, 5-(2-propenyl)-
  • 1,3-Benzodioxole, 5-allyl-
  • 1-Allyl-3,4-methylenedioxybenzene
  • 3,4-(Methylenedioxy)allylbenzene
  • 4-Allyl-1,2-methylenedioxybenzene
  • 4-Allylpyrocatechol
  • 4-Allylpyrocatechol formaldehyde acetal
  • 5-(2-Propenyl)-1,3-benzodioxole
  • 5-19-01-00553 (Beilstein Handbook Reference)
  • 5-Allyl-1,3-benzodioxole
  • AI3-00514
  • Allylcatechol methylene ether
  • Allyldioxybenzene methylene ether
  • Allylpyrocatechol methylene ether
  • Benzene, 1,2-methylenedioxy-4-allyl-
  • Benzene, 4-allyl-1,2-(methylenedioxy)-
  • BRN 0136380
  • Caswell No. 729
  • CCRIS 553
  • EINECS 202-345-4
  • EPA Pesticide Chemical Code 097901
  • HSDB 2653
  • m-Allylpyrocatechin methylene ether
  • NSC 11831
  • RCRA waste number U203
  • Rhyuno oil
  • Safrene
  • Safrol
  • Safrole
  • Safrole MF
  • Sassafras
  • Shikimole
  • Shikomol
  • UNII-RSB34337V9

Systematic Names

  • 1,3-Benzodioxole, 5-(2-propen-1-yl)-
  • 1,3-Benzodioxole, 5-(2-propenyl)-
  • 5-Allyl-1,3-benzodioxole
  • Benzene, 4-allyl-1,2-(methylenedioxy)-
  • Safrole

Superlist Names

  • 1,3-Benzodioxole, 5-(2-propenyl)-
  • RCRA waste no. U203
  • Safrole

Registry Numbers

CAS Registry Number

  • 94-59-7

FDA UNII

  • RSB34337V9

Other Registry Numbers

  • 1406-55-9
  • 8022-92-2

System Generated Number

  • 0000094597

Structure Descriptors

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

c12c(ccc(c1)CC=C)OCO2

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2350mg/kg (2350mg/kg) BEHAVIORAL: ATAXIA

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
mouse LD50 subcutaneous 1020mg/kg (1020mg/kg) BEHAVIORAL: EXCITEMENT Sapporo Igaku Zasshi. Sapporo Medical Journal. Vol. 3, Pg. 73, 1952.
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 12, Pg. 983, 1974.
rabbit LDLo intravenous 200mg/kg (200mg/kg) VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION

VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION
Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 35, Pg. 342, 1895.
rabbit LDLo oral 1gm/kg (1000mg/kg) BEHAVIORAL: ATAXIA

PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE

KIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITION
Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 35, Pg. 342, 1895.
rabbit LDLo subcutaneous 1gm/kg (1000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE
Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 35, Pg. 342, 1895.
rat LD50 oral 1950mg/kg (1950mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Toxicology and Applied Pharmacology. Vol. 7, Pg. 18, 1965.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 11.2 deg C   EXP
Boiling Point 234.5 deg C   EXP
log P (octanol-water) 3.450 (none)   EST
Water Solubility 121 mg/L 25 EST
Vapor Pressure 0.062 mm Hg 25 EST
Henry's Law Constant 9.07E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 7.56E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.