Food Additive Profile
Pubchem ID 61989
CAS 40790-04-3
IUPAC name 4-(3-oxobutylsulfanyl)butan-2-one
Synonyms -
Categories Flavor enhancer
SMILES CC(=O)CCSCCC(=O)C
InCheykey InChI=1S/C8H14O2S/c1-7(9)3-5-11-6-4-8(2)10/h3-6H2,1-2H3
Natural nan
E No. -
GHS Siginal -
ADI Value -

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Physicochemical Properties
Molecular weight Hydrogen Bond Donor count Hydrogen Bond Acceptor count Rotatable bonds Topological Polor Surface Area
174.258 0 3 6 59.4

*Prediction Method

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




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