Food Additive Profile
Pubchem ID 62000
CAS 42919-64-2
IUPAC name 4-methylsulfanylbutanal
Synonyms -
Categories Flavor enhancer
SMILES CSCCCC=O
InCheykey InChI=1S/C5H10OS/c1-7-5-3-2-4-6/h4H,2-3,5H2,1H3
Natural nan
E No. -
GHS Siginal Danger
ADI Value -

Download 3D Conformer :

                    

Physicochemical Properties
Molecular weight Hydrogen Bond Donor count Hydrogen Bond Acceptor count Rotatable bonds Topological Polor Surface Area
118.194 0 2 4 42.4

*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 Medium Non - Inhibitor Non 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 Non-Irritant Irritant Degradable

References




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