AromaDb: A Database of Plant's Aroma Molecules

3-Butenyl Isothiocyanate Details

: IUPAC Name
(E)-1-isothiocyanatobut-1-ene
:Chemical Class
Alkene
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID6439701
Molecular Weight (mg/mol)113.181
Molecular FormulaC5H7NS
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC Name(E)-1-isothiocyanatobut-1-ene
Canonical SMILESCC/C=C/N=C=S
PUBCHEM IUPAC INCHIKEYXDDPFUCCKIMFOG-ONEGZZNKSA-N
Solubility Level4
Vapour Pressure0.925

Absorption and Metabolism information

XLOGP3 AA2.9
CACTVS TPSA44.4
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP981.955
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.332048 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 3-Butenyl Isothiocyanate

Compound Image


2D Structure

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