Benzylcarboxaldehyde Details
: IUPAC Name
Phenylacetaldehyde
:Chemical Class
:CAS Registry Number
122-78-1
:Description
:Fragrance Type
rose
Physical and Chemical properties
| PUBCHEM ID | 998 |
| Molecular Weight (mg/mol) | 120.152 |
| Molecular Formula | C8H8O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| IUPAC Name | Phenylacetaldehyde |
| Canonical SMILES | O=CCc1ccccc1 |
| PUBCHEM IUPAC INCHIKEY | DTUQWGWMVIHBKE-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | -0.241 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 17.07 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 1.516 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 0.761148 |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | NA |
Ecological Information
| Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Severe |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 122-78-1 | AKR1C2 | Homo sapiens | phenylacetaldehyde results in increased expression of AKR1C2 mRNA | increases^expression | 20491607 |
| 2 | 122-78-1 | AKR1C2 | Homo sapiens | phenylacetaldehyde results in increased expression of AKR1C2 mRNA | increases^expression | 20491607 |
| 3 | 122-78-1 | CD86 | Homo | Acetylcysteine inhibits the reaction [phenylacetaldehyde results in increased expression of CD86 protein] | decreases^reaction|increases^expression | 21628959 |
| 4 | 122-78-1 | CD86 | Homo | Acetylcysteine inhibits the reaction [phenylacetaldehyde results in increased expression of CD86 protein] | decreases^reaction|increases^expression | 21628959 |
| 5 | 122-78-1 | CD86 | Homo | phenylacetaldehyde results in increased expression of CD86 protein | increases^expression | 21628959 |
| 6 | 122-78-1 | CD86 | Homo | phenylacetaldehyde results in increased expression of CD86 protein | increases^expression | 21628959 |
| 7 | 122-78-1 | ICAM1 | Homo | Acetylcysteine inhibits the reaction [phenylacetaldehyde results in increased expression of ICAM1 protein] | decreases^reaction|increases^expression | 21628959 |
| 8 | 122-78-1 | ICAM1 | Homo | Acetylcysteine inhibits the reaction [phenylacetaldehyde results in increased expression of ICAM1 protein] | decreases^reaction|increases^expression | 21628959 |
| 9 | 122-78-1 | ICAM1 | Homo | phenylacetaldehyde results in increased expression of ICAM1 protein | increases^expression | 21628959 |
| 10 | 122-78-1 | ICAM1 | Homo | phenylacetaldehyde results in increased expression of ICAM1 protein | increases^expression | 21628959 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 122-78-1 | Benzylcarboxaldehyde |
Compound Image
2D Structure
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