Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Phenethyl isothiocyanate
RN: 2257-09-2
UNII: 6U7TFK75KV
InChIKey: IZJDOKYDEWTZSO-UHFFFAOYSA-N

Note

  • A dietary liver aldehyde dehydrogenase inhibitor; also promotes urinary bladder carcinoma.

Molecular Formula

  • C9-H9-N-S

Molecular Weight

  • 163.243
 

Classification Codes

  • Anticarcinogenic Agents
  • Antineoplastic Agents
  • Carcinogens
  • Drug / Therapeutic Agent
  • Enzyme Inhibitors
  • Mutation Data
  • Noxae
  • Protective Agents
* denotes mobile formatted website

Links to Resources


Search for this InChIKey on the Web

Names and Synonyms

Name of Substance

  • Phenethyl isothiocyanate

Synonyms

  • 2-Phenylethyl isothiocyanate
  • 4-12-00-02476 (Beilstein Handbook Reference)
  • Benzene, (2-isothiocyanatoethyl)-
  • BRN 2084162
  • CCRIS 3146
  • EINECS 218-855-5
  • NSC 87868
  • Phenethyl isothiocyanate
  • Phenethyl mustard oil
  • Phenylaethylsenfoel
  • Phenylaethylsenfoel [German]
  • Phenylethyl isothiocyanate
  • Phenylethyl mustard oil
  • UNII-6U7TFK75KV

Systematic Names

  • 2-Phenylethyl isothiocyanate
  • Benzene, (2-isothiocyanatoethyl)-
  • Isothiocyanic acid, phenethyl ester
  • Phenethyl isothiocyanate

Registry Numbers

CAS Registry Number

  • 2257-09-2

FDA UNII

  • 6U7TFK75KV

System Generated Number

  • 0002257092

Structure Descriptors

InChI

1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2

InChIKey

IZJDOKYDEWTZSO-UHFFFAOYSA-N

Smiles

c1(CCN=C=S)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 50mg/kg (50mg/kg)   Journal of Agricultural and Food Chemistry. Vol. 10, Pg. 30, 1962.
mouse LD50 oral 700mg/kg (700mg/kg)   Journal of Agricultural and Food Chemistry. Vol. 10, Pg. 30, 1962.
mouse LD50 subcutaneous 150mg/kg (150mg/kg)   Journal of Agricultural and Food Chemistry. Vol. 10, Pg. 30, 1962.
mouse LDLo intraperitoneal 100mg/kg (100mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 21, Pg. 121, 1971.
rat LDLo intraperitoneal 100mg/kg (100mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 19, Pg. 558, 1969.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 3.47 (none)   EXP
Water Solubility 110 mg/L 20 EXP
Vapor Pressure 0.011 mm Hg 25 EST
Henry's Law Constant 3.33E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 7.14E-12 cm3/molecule-sec 25 EST

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