Food Additive Profile
Pubchem ID 71587283
CAS 77105-53-4
IUPAC name butyl (E)-3-methylsulfanylprop-2-enoate
Synonyms -
Categories Flavor enhancer
SMILES CCCCOC(=O)C=CSC
InCheykey InChI=1S/C8H14O2S/c1-3-4-6-10-8(9)5-7-11-2/h5,7H,3-4,6H2,1-2H3/b7-5+
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
174.258 0 3 6 51.6

*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 High Non - Inhibitor Non Toxic

*Prediction Method

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

References




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