Phenethyl isothiocyanate is an isothiocyanate having a phenethyl group attached to the nitrogen.
Definition
Phenethyl isothiocyanate is an isothiocyanate having a phenethyl group attached to the nitrogen. It is a naturally occurring compound found in some cruciferous vegetables (e.g. watercress) and is known to possess anticancer properties. It has a role as a metabolite, an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor and an antineoplastic agent.
Source: PubChem
US FDA substance register · UNII 6U7TFK75KV · registered name PHENETHYL ISOTHIOCYANATE · single chemical substance
Cosmetic roles
More data — names, identifiers, properties, test records, literature
Names & identifiers
- CAS No.chemical registry number
- 2257-09-2
- EC No.EU chemical inventory number
- 218-855-5
- DTXSIDUS EPA chemical ID
- DTXSID5021120
- DTXCIDUS EPA compound ID
- DTXCID901120
- IUPAC
- (2-Isothiocyanatoethyl)benzene
- Molecular formula
- C9H9NS
- Molecular weight
- 163.24 g/mol
Measured properties
- Appearance
- Colorless to pale yellow liquid, [Merck Index] Clear colorless liquid, [Sigma-Aldrich MSDS] · Nearly Colourless liquid, Strong green irritating aroma
- Boiling point
- 139.00 to 140.00 °C. @ 11.00 mm Hg · 139-140 °C
- Solubility
- 110 mg/L @ 20 °C (exp) · Insoluble in water, Soluble in triacetin and heptane
- Density
- 1.087-1.097
Values measured on the substance itself, not a specification for a commercial raw material.
Source: PubChem
What products actually use it for
What the 4 products reported to the US EPA with this ingredient use it for. Products outside cosmetics are included, so the top few rows are its main uses.
- Flavouring and nutrient2
- Fragrance2
Source: US EPA CompTox dashboard
Related literature
- Phenethyl isothiocyanate suppresses EGF-stimulated SAS human oral squamous carcinoma cell invasion by targeting EGF receptor signaling. · 2013
- Naturally-derived phenethyl isothiocyanate modulates apoptotic induction through regulation of the intrinsic cascade and resulting apoptosome formation in human malignant melanoma cells · 2024
- Phenethyl Isothiocyanate-Containing Carbomer Gel for Use against Squamous Cell Carcinoma · 2021
- Phenethyl isothiocyanate triggers apoptosis in human malignant melanoma A375.S2 cells through reactive oxygen species and the mitochondria-dependent pathways · 2014
- Antitumor activity of phenethyl isothiocyanate in HER2-positive breast cancer models · 2012
Linked databases 14
- Australian Industrial Chemicals Inventory (AICIS)
- ChEBI
- ChEMBL
- EU CosIng ingredient list 2
- NIST Chemistry WebBook
- PubChem 2
- Tlooto literature search 2 3 4 5
- UniChem cross-reference IDs
- US EPA CompTox dashboard 2
- US EPA DSSTox chemical database
- US FDA substance registration (GSRS)
- US FDA Unique Ingredient Identifier (UNII)
- Wikidata
- Wikipedia · English · Japanese · Chinese