Food Additive Profile
Pubchem ID 88290
CAS 19872-52-7
IUPAC name 4-methyl-4-sulfanylpentan-2-one
Synonyms -
Categories Flavor enhancer
SMILES CC(=O)CC(C)(C)S
InCheykey InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
Natural YES
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
132.221 1 2 2 18.1

*Prediction Method

ADME Predicted Parameters
Human Intestinal Absorption Aqueous Solubility Level Plasma Protein Binding Level Blood Brain Barrier Penetration CYP2DE Binding Level Hepatotoxicity Level
Good Absorption Optimal Solubility Weaker / Non binder Medium 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 Degradable

References




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