Welcome to FlavorDB

Content

Generals
Classification
Quality
Toxicity & Safety
Receptors

Compound Summary

General Compound Information

2-phenylethyl isothiocyanate

Click to view/hide 3D structure

Description

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 an antineoplastic agent, a metabolite and an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor.

Synonyms

2-Phenylethyl isothiocyanate; Phenethyl isothiocyanate; 2257-09-2; Phenylethyl isothiocyanate; (2-Isothiocyanatoethyl)benzene;

2-isothiocyanatoethylbenzene;Benzene, (2-isothiocyanatoethyl)-;PEITC;Phenylaethylsenfoel;2-phenethyl isothiocyanate;ISOTHIOCYANIC ACID, PHENETHYL ESTER;PHENETHYLISOTHIOCYANATE;phenethyl-isothiocyanate;2-phenylethylisothiocyanate;beta-Phenethyl isothiocyanate;beta-Phenylethyl isothiocyanate;.beta.-Phenylethyl isothiocyanate;CHEBI:351346;NSC 87868;6U7TFK75KV;2-phenyl ethyl isothiocyanate;CHEMBL151649;.beta.-Phenethyl isothiocyanate;1-Isothiocyanato-2-phenylethane;DTXSID5021120;1-(2-isothiocyanatoethyl)benzene;(2-Isothiocyanato-ethyl)-benzene;NSC-87868;Isothiocyanic Acid 2-Phenylethyl Ester;JC-5411;MFCD00004821;Phenylaethylsenfoel [German];1-ISOTHIOCYANATO-2-PHENYLETHANE (1,1,2,2-D4);CCRIS 3146;EINECS 218-855-5;BRN 2084162;WLN: SCN2R;beta-phenethylisothiocyanate;ss-Phenethyl isothiocyanate;Epitope ID:138724;UNII-6U7TFK75KV;b-phenylethyl isothiocyanate;SCHEMBL156960;Phenethyl isothiocyanate, 99%;DTXCID901120;FEMA NO. 4014;IZJDOKYDEWTZSO-UHFFFAOYSA-;(2-Isothiocyanatoethyl)benzene #;2-Phenylethyl isothiocyanate, FG;HMS1783C17;HMS3870G13;NSC87868;ZINC2022074;Tox21_200100;(2-Isothiocyanatoethyl)benzene, 9CI;BBL009999;BDBM50240850;JC5411;PHENETHYL ISOTHIOCYANATE [MI];STK397325;AKOS000119469;DB12695;JC 5411;JC 5411JC-5411;Isothiocyanic acid beta-phenylethyl ester;NCGC00248526-01;NCGC00257654-01;PHENYLETHYL ISOTHIOCYANATE [FHFI];AC-12769;AS-17373;BP-12941;HY-23155;NCI60_041942;CAS-2257-09-2;DB-045947;Isothiocyanic acid .beta.-phenylethyl ester;FT-0604634;P0986;Phenethyl isothiocyanate, analytical standard;EN300-17386;D92051;4-12-00-02476 (Beilstein Handbook Reference);A816267;J-802164;Q7181339;W-107466;BRD-K56700933-001-02-1;Z56924472;F0001-0795;

FlavorDB ID

4042

PUBCHEM ID

16741

Molecular Weight

163.24

Molecular Formula

C9H9NS

Openeye Can Smiles

C1=CC=C(C=C1)CCN=C=S

IUPAC Inchikey

IZJDOKYDEWTZSO-UHFFFAOYSA-N

Network

Shown in network

Similarity

Show/Hide similarity panel

Compound Classification

Classification (Parent Nodes)

ClassyFire Ontology

Compound Quality

Quality information of this compound is not available!

Compound Toxicity and Food Additive Safety (OFAS)

Toxicity Summary
Link to the Distributed Structure-Searchable Toxicity (DSSTox) Database

Food Additive Safety (OFAS)
PHENETHYL ISOTHIOCYANATE is used for FLAVORING AGENT OR ADJUVANT. More food additive safty information please view GRAS report.

Receptors

Receptor	REFERENCE	EC50 [µM]	Effective Concentration [µM]
TAS2R38	details	Activated	30.00

Consensus Spectra

Spectrum Type	Spectrum View	Description	Polarity
Experimental GCMS	view	GCMS	positive