AromaDb: A Database of Plant's Aroma Molecules

Butyl mercaptan Details

: IUPAC Name
1-Butanethiol
:Chemical Class
:CAS Registry Number
109-79-5
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID8012
Molecular Weight (mg/mol)90.19
Molecular FormulaC4H10S
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
IUPAC Name1-Butanethiol
Canonical SMILESCCCCS
PUBCHEM IUPAC INCHIKEYWQAQPCDUOCURKW-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level1
EXT PPB#Prediction0
AlogP981.941
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.69519
Ocular IrritancyMild
Hepatotoxic#Prediction1
Effected Human GenesNA

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
1 109-79-5 GLRA1 Homo sapiens n-butyl mercaptan promotes the reaction [Glycine Agents binds to and results in decreased activity of GLRA1 protein] affects^binding|decreases^activity|increases^reaction 11049924
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 109-79-5 Butyl mercaptan

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures