Food Additive Profile
Pubchem ID 62145
CAS 59021-02-2
IUPAC name pyrazin-2-ylmethanethiol
Synonyms -
Categories Flavor enhancer
SMILES C1=CN=C(C=N1)CS
InCheykey InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2
Natural nan
E No. -
GHS Siginal -
ADI Value -

Download 3D Conformer :

                    

Physicochemical Properties
Molecular weight Hydrogen Bond Donor count Hydrogen Bond Acceptor count Rotatable bonds Topological Polor Surface Area
126.177 1 3 1 26.8

*Prediction Method

ADME Predicted Parameters
Human Intestinal Absorption Aqueous Solubility Level Plasma Protein Binding Level Blood Brain Barrier Penetration CYP2DE Binding Level Hepatotoxicity Level
Moderate Absorption Optimal Solubility Weaker / Non binder Undefined Non - Inhibitor Toxic

*Prediction Method

Toxicity Predicted Parameters
Carcinogenicity Developmental Toxicity Mutagenicity (Ames) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability
Non-Carcinogen Non-Toxic Non-Mutagen Irritant Irritant Irritant Non-Degradable

References




Copyright © CSIR-Indian Institute of Toxicology Research| All rights reserved.
Designed & Developed by : Computational Toxicology Facility, CSIR-IITR