AromaDb: A Database of Plant's Aroma Molecules

6-Methylthiohexanonitrile Details

: IUPAC Name
6-methylsulfanylhexanenitrile oxide
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID46173282
Molecular Weight (mg/mol)159.249
Molecular FormulaC7H13NOS
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
IUPAC Name6-methylsulfanylhexanenitrile oxide
Canonical SMILESCSCCCCCC#N=O
PUBCHEM IUPAC INCHIKEYXSPNTRJDTKNMDO-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA1.1
CACTVS TPSA56
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.078
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.27704 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

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 6-Methylthiohexanonitrile

Compound Image


2D Structure

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