Ethyl 2-methyl-3-sulfanylbutanoate

Food Additive Profile
Pubchem ID 20656016
CAS 888021-82-7
IUPAC name ethyl 2-methyl-3-sulfanylbutanoate
Synonyms -
Categories Flavor enhancer
SMILES CCOC(=O)C(C)C(C)S
InCheykey InChI=1S/C7H14O2S/c1-4-9-7(8)5(2)6(3)10/h5-6,10H,4H2,1-3H3
Natural nan
E No. -
GHS Siginal -
ADI Value -
Download 3D Conformer :
SDF JSON

                    

Physicochemical Properties
Molecular weight Hydrogen Bond Donor count Hydrogen Bond Acceptor count Rotatable bonds Topological Polor Surface Area
162.247 1 3 4 27.3

*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 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

External Links
Resources
  1. PubChem
  2. FDA U.S.Food & Drug Administration



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