AromaDb: A Database of Plant's Aroma Molecules

3-Methylthiopropylamine Details

: IUPAC Name
3-Methylthiopropylamine
:Chemical Class
:CAS Registry Number
72-19-5
:Description

:Fragrance Type
pungent

Physical and Chemical properties

PUBCHEM ID77743
Molecular Weight (mg/mol)105.205
Molecular FormulaC4H9NO3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
IUPAC Name3-Methylthiopropylamine
Canonical SMILESC[C@@H](O)[C@H](N)C(=O)O
PUBCHEM IUPAC INCHIKEYAYFVYJQAPQTCCC-GBXIJSLDSA-N
Solubility Level5
Vapour Pressure-4.896

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.02
BBB Level3
Absorption Level1
EXT PPB#Prediction0
AlogP980.028
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.19506
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human GenesNA

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 72-19-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 72-19-5 3-Methylthiopropylamine

Compound Image


2D Structure

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