P-Hydroxybenzaldehyde Details
:
IUPAC Name
4-hydroxybenzaldehyde
:Chemical Class
Aldehyde
:CAS Registry Number
123-08-0
:Description
:Fragrance Type
nutty aroma
Physical and Chemical properties
| PUBCHEM ID | 126 |
| Molecular Weight (g/mol) | 122.121 |
| Molecular Formula | C7H6O2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| IUPAC Name | 4-hydroxybenzaldehyde |
| Canonical SMILES | O=Cc1ccc(O)cc1 |
| PUBCHEM IUPAC INCHIKEY | RGHHSNMVTDWUBI-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | -2.294 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 37.3 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 1.347 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.19682 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | AOX1, ALDH8A1, ALDH1A2, ALDH7A1, ALDH3A1, ALDH3B1, ALDH1A1, ALDH9A1, AOC3, TYR, ADH4, KYNU, AKR1A1, ALDH2, INTS2, CASP3, CSN1S1 |
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 |
|---|
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 123-08-0 | P-Hydroxybenzaldehyde |
Compound Image
2D Structure
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