Food Additive Profile
Pubchem ID 76922
CAS 3386-97-8
IUPAC name 4-isothiocyanatobut-1-ene
Synonyms -
Categories Flavor enhancer
SMILES C=CCCN=C=S
InCheykey InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2
Natural YES
E No. -
GHS Siginal Danger
ADI Value -

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Physicochemical Properties
Molecular weight Hydrogen Bond Donor count Hydrogen Bond Acceptor count Rotatable bonds Topological Polor Surface Area
113.178 0 2 3 44.4

*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 High Non - Inhibitor Toxic

*Prediction Method

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

References




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