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Compound Summary

General Compound Information

2-propenyl isothiocyanate

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Description

Allyl isothiocyanate is an isothiocyanate with the formula CH2=CHCH2N=C=S. A colorless oil with boiling point 152###, it is responsible for the pungent taste of mustard, horseradish, and wasabi. It has a role as a lachrymator, a metabolite, an antimicrobial agent, an apoptosis inducer and an antineoplastic agent.

Synonyms

ALLYL ISOTHIOCYANATE; 57-06-7; 3-isothiocyanatoprop-1-ene; AITC; ALLYLISOTHIOCYANATE;

Redskin;Allylsenevol;Allylsenfoel;Oleum sinapis;Allylsevenolum;Senfoel;Allyl isosulfocyanate;2-Propenyl isothiocyanate;1-Propene, 3-isothiocyanato-;Allyspol;Carbospol;3-Isothiocyanato-1-propene;Senf oel;Oleum sinapis volatile;Isothiocyanate d'allyle;Allyl sevenolum;Isothiocyanic acid allyl ester;Allyspol 75EC;Allyl thioisocyanate;FEMA No. 2034;Allyl isosulphocyanate;Caswell No. 027;Isothiocyansaeureallylester;Allylisothiokyanat [Czech];NCI-C50464;8007-40-7;Allyl isothiocyanate (natural);Isothiocyanic acid, allyl ester;NSC 5572;Allyl isothiocyanate, non-perfume grade;Allyl isothiocyanate, stabilized;NSC-5572;Propene, 3-isothiocyanato-;Allyl isothiocyanate (USP);3-iso-Thiocyanatoprop-1-ene;BN34FX42G3;CHEMBL233248;DTXSID3020047;CHEBI:73224;NCGC00091743-01;DTXCID8047;Senf oel [German];Allylsenfoel [German];FEMA Number 2034;Allylisothiokyanat;CAS-57-06-7;CCRIS 20;Allyl isothiocyanate [USAN];HSDB 617;Isothiocyanate d'allyle [French];EINECS 200-309-2;UN1545;EPA Pesticide Chemical Code 004901;BRN 0773748;UNII-BN34FX42G3;AI3-15283;Allyl isothiocyanate [USAN:USP];MFCD00004822;allyl-iso-thiocyanate;3-isothiocyanato-propene;Allyl isothiocyanate, 97%;WLN: SCN2U1;3-isothiocyanato-prop-1-ene;Potassium allyl isothiocyanate;GTPL2420;ALLYL ISOTHIOCYANATE [MI];NSC5572;ALLYL ISOTHIOCYANATE [FCC];HMS3264D06;Pharmakon1600-01506103;ALLYL ISOTHIOCYANATE [FHFI];ALLYL ISOTHIOCYANATE [HSDB];ALLYL ISOTHIOCYANATE [IARC];ZINC1687017;Tox21_111165;Tox21_202249;Tox21_302890;ALLYL ISOTHIOCYANATE [MART.];Allyl isothiocyanate, >=95%, FCC;BDBM50203072;NSC760137;STL194262;ALLYL ISOTHIOCYANATE [WHO-DD];Allyl isothiocyanate non-perfume grade;ISOTHIOCYANIC ACID,ALLYL ESTER;AKOS000119301;CCG-213613;NSC-760137;NCGC00091743-02;NCGC00256536-01;NCGC00259798-01;BP-12926;ALLYL ISOTHIOCYANATE [USP MONOGRAPH];Allyl isothiocyanate, purum, >=98% (GC);DB-022435;Potassium, (1-isothiocyanato-2-propenyl)-;I0185;EN300-19008;C19317;D02818;AB01563144_01;Q419406;Allyl isothiocyanate 100 microg/mL in Acetonitrile;Allyl isothiocyanate, stabilized (0.1% tocopherols);J-512735;Allyl isothiocyanate, contains BHT as stabilizer, 95%;Allyl isothiocyanate, stabilized [UN1545] [Poison];F9995-1653;Z104472178;Allyl isothiocyanate, PESTANAL(R), analytical standard, stabilized;

FlavorDB ID

4035

PUBCHEM ID

Molecular Weight

99.16 Molecular Formula

C4H5NS

Openeye Can Smiles

C=CCN=C=S

IUPAC Inchikey

ZOJBYZNEUISWFT-UHFFFAOYSA-N

Network

Similarity

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

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

EFSA's chemical Hazards Database : OpenFoodTox
This compound is found in OpenFoodTox with the name: Allyl isothiocyanate

Reference point : Defined point on an experimental dose–response relationship for the critical effect. This term is synonymous to Point of departure (USA). Reference points include the lowest or no observed adverse effect level (LOAEL/NOAEL) or benchmark dose lower confidence limit (BDML), used to derive a reference value or Margin of Exposure in human and animal health risk assessment. In the ecological area, these include lethal dose (LD50), effect concentration (EC5/ECx), no (adverse) effect concentration/dose (NOEC/NOAEC/NOAED), no (adverse) effect level (NEL/NOAEL), hazard concentration (HC5/HCx) derived from a Species Sensitivity Distributions (SSD) for the ecosystem (EFSA Scientific Committee,2018). Citation: DOI 10.5281/zenodo.4740174

Output ID	SPECIES	Route	Duration Days	END POINT	QUALIFIER	VALUE	UNIT	EFFECT	Toxicity
2279	Rat	oral: gavage	721	NOAEL	=	12	mg/kg bw/day	histopathology neoplastic	not reported
464	Rat	oral: gavage	721	LOAEL	=	9	mg/kg bw/day	histopathology non neoplastic	nephrotoxicity

Reference Value

Reference Value : The estimated maximum dose (on a body mass basis) or the concentration of an agent to which an individual may be exposed over a specified period without appreciable risk. Reference values are established by applying an uncertainty factor to the reference point. Examples of reference values in human health include acceptable daily intake (ADI) for food and feed additives, and pesticides, tolerable upper intake levels (UL) for vitamins and minerals, and tolerable daily intake (TDI) for contaminants and food contact materials. For acute effects and operators, the acute reference dose (ARfD) and the acceptable operator exposure level (AOEL). In animal health and the ecological area, these include safe feed concentrations and the Predicted no effect concentration (PNEC) respectively (EFSA Scientific Committee, 2018). Citation: DOI 10.5281/zenodo.4740174

OUTPUT ID	ASSESSMENT	QUALIFIER	VALUE	UNIT	POPULATION
464	ADI	ca.	0.02	mg/kg bw/day	Consumers

Genotoxicity

Author	YEAR	OUTPUT ID	Genotoxicity
EFSA AFC	2008	2279	Not determined
EFSA ANS	2010	464	Negative
EFSA FEEDAP	2013	2224	Not determined

EFSA Outputs

Output ID	Title	DOI	Published
464	Scientific Opinion on the safety of allyl isothiocyanate for the proposed uses as a food additive	doi:10.2903/j.efsa.2010.1943	22Dec2010
2224	Scientific Opinion on the safety and efficacy of aliphatic and aromatic mono- and di-thiols and mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups (chemical group 20) when used as flavourings for all animal species	doi:10.2903/j.efsa.2013.3208	13May2013
2279	Flavouring Group Evaluation 38 (FGE.38)1 3-Butenyl isothiocyanate Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food	doi:10.2903/j.efsa.2008.813	31Oct2008

Receptors

Receptor	REFERENCE	EC50 [µM]	Effective Concentration [µM]
TAS2R38	details	Activated	10.00

Consensus Spectra

Spectrum Type	Spectrum View	Description	Polarity
Experimental GCMS	view	GCMS	positive
Experimental LCMS	view	LCMS_Positive	positive
Experimental LCMS	view	LCMS_Negative	negative

Content

Compound Summary

2-propenyl isothiocyanate

Description

Synonyms

ALLYL ISOTHIOCYANATE; 57-06-7; 3-isothiocyanatoprop-1-ene; AITC; ALLYLISOTHIOCYANATE;

FlavorDB ID

4035

PUBCHEM ID

5971

Molecular Weight

99.16

Molecular Formula

C4H5NS

Openeye Can Smiles

C=CCN=C=S

IUPAC Inchikey

ZOJBYZNEUISWFT-UHFFFAOYSA-N

Network

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Similarity

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Content

Compound Summary

2-propenyl isothiocyanate

Description

Synonyms

ALLYL ISOTHIOCYANATE; 57-06-7; 3-isothiocyanatoprop-1-ene; AITC; ALLYLISOTHIOCYANATE;

FlavorDB ID

4035

PUBCHEM ID

5971

Molecular Weight

99.16

Molecular Formula

C4H5NS

Openeye Can Smiles

C=CCN=C=S

IUPAC Inchikey

ZOJBYZNEUISWFT-UHFFFAOYSA-N

Network

Shown in network

Similarity

Show/Hide similarity panel

OpenFoodTox: component Allyl isothiocyanate

Reference Details

GC-MS Spectrum

GC-MS Spectrum

GC-MS Spectrum