BitterDB ID=108

Allyl isothiocyanate

BitterDB id=108 , Natural
Detailed experimental validation described in the associated resource.

References for the compound bitterness

	Resource	Comment
[1]	Meyerhof W, Batram C, Kuhn C, Brockhoff A, Chudoba E, et al. (2010). The molecular receptive ranges of human TAS2R bitter taste receptors. Chem Senses 35(2): 157-70. PubMed 20022913
[2]	URL link
[3]	Yan J. and Tong H. An overview of bitter compounds in foodstuffs: Classifications, evaluation methods for sensory contribution, separation and identification techniques, and mechanism of bitter taste transduction, Comprehensive Reviews in Food Science and Food Safety, 2023, 22(1), PubMed 36382875
[4]	Lang T. et al. Activation Profile of TAS2R2, the 26th Human Bitter Taste Receptor, Molecular Nutrition & Food Research, 2023, 67(11) PubMed 36929150

Known bitter receptors targets:

Receptor Name	Effective concentration (μM)	EC50 (μM)	References
hTas2r38	10.0		PubMed:20022913
mTas2r135	300		PubMed:27226572

Sensory data about the compound bitterness:

Sensory Data Type	Value	Reference
Bitter recognition threshold	0.01362 [mM]	Reference

Properties:

Mol. Weight: 99.1600 [g/mol]	AlogP(octanol-water): 1.27520
# Hydrogen Bond Donor: 0	# Hydrogen Bond Acceptor: 2
# Aromatic Rings: 0	# Rings: 0
# Rotatable Bonds: 2
Rat Acute Oral LD50: 112 [mg/kg B.W.]

Identifiers:

CAS Registry Number: 50888-64-7,57-06-7

Formula: C4H5NS

IUPAC Systematic Name:

SMILES:

Canonical SMILES:

InChI Key: ZOJBYZNEUISWFT-UHFFFAOYSA-N

Links:

[1]	PubChem	5971
[2]	ZINC	ZINC000001687017
[3]	Guide to PHARMACOLOGY	2420