Benzene Propanoic Acid Details
: IUPAC Name
3-(4-methylsulfonylphenyl)propanoic acid
:Chemical Class
Acid
:CAS Registry Number
387350-46-1
:Description
:Fragrance Type
honey floral
Physical and Chemical properties
| PUBCHEM ID | 2736960 |
| Molecular Weight (mg/mol) | 228.265 |
| Molecular Formula | C10H12O4S |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| IUPAC Name | 3-(4-methylsulfonylphenyl)propanoic acid |
| Canonical SMILES | CS(=O)(=O)c1ccc(CCC(=O)O)cc1 |
| PUBCHEM IUPAC INCHIKEY | ZZZBVBATZOAPQB-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | -6.26 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 79.8 |
| BBB Level | 3 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 1.476 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Single-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 3.02237 g/kg_body_weight |
| Ocular Irritancy | Moderate |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | None |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 387350-46-1 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 387350-46-1 | Benzene Propanoic Acid |
Compound Image
2D Structure
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