Benzylcarboxylic acid Details
:
IUPAC Name
Phenylaceticacid
:Chemical Class
:CAS Registry Number
103-82-2
:Description
:Fragrance Type
rose
Physical and Chemical properties
| PUBCHEM ID | 999 |
| Molecular Weight (g/mol) | 136.152 |
| Molecular Formula | C8H8O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| IUPAC Name | Phenylaceticacid |
| Canonical SMILES | O=C(O)Cc1ccccc1 |
| PUBCHEM IUPAC INCHIKEY | WLJVXDMOQOGPHL-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | -2.461 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 17.07 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 1.494 |
| 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 | 0.641377 |
| 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 |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 103-82-2 | PON1 | Homo sapiens | [Ascorbic Acid co-treated with Copper Sulfate] inhibits the reaction [PON1 protein results in increased hydrolysis of phenylacetic acid] | affects^cotreatment|decreases^reaction|increases^hydrolysis | 15375178 |
| 2 | 103-82-2 | PON1 | Homo sapiens | [Ascorbic Acid co-treated with ferrous sulfate] inhibits the reaction [PON1 protein results in increased hydrolysis of phenylacetic acid] | affects^cotreatment|decreases^reaction|increases^hydrolysis | 15375178 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 103-82-2 | Benzylcarboxylic acid |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)