3-Methylthiopropylamine Details
: IUPAC Name
3-Methylthiopropylamine
:Chemical Class
:CAS Registry Number
72-19-5
:Description
:Fragrance Type
pungent
Physical and Chemical properties
PUBCHEM ID | 77743 |
Molecular Weight (mg/mol) | 105.205 |
Molecular Formula | C4H9NO3 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 1 |
Rotatable Bond Count | 0 |
IUPAC Name | 3-Methylthiopropylamine |
Canonical SMILES | C[C@@H](O)[C@H](N)C(=O)O |
PUBCHEM IUPAC INCHIKEY | AYFVYJQAPQTCCC-GBXIJSLDSA-N |
Solubility Level | 5 |
Vapour Pressure | -4.896 |
Absorption and Metabolism information
XLOGP3 AA | NA |
CACTVS TPSA | 26.02 |
BBB Level | 3 |
Absorption Level | 1 |
EXT PPB#Prediction | 0 |
AlogP98 | 0.028 |
EXT CYP2D6#Prediction | 0 |
Toxicological Information
Mouse Female FDA | Single-Carcinogen |
Mouse Male FDA | Non-Carcinogen |
Rat Female FDA | Single-Carcinogen |
Rat Male FDA | Non-Carcinogen |
Ames Prediction | Non-Mutagen |
Developmental / Reproductive Toxicity | Toxic |
Rat Oral LD50 | 1.19506 |
Ocular Irritancy | Severe |
Hepatotoxic#Prediction | 0 |
Effected Human Genes | NA |
Ecological Information
Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
Physical hazards | not classified |
Health hazards | Mild |
Environmental hazards | not classified |
About Table Headings
Compound Biological Activity
Serial No. | Cas No | Gene Symbol | Organism | Interaction |
Interaction Actions | PubMed Id |
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1 |
72-19-5 |
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