Vanillic Acid Details
:
IUPAC Name
4-hydroxy-3-methoxybenzoic acid
:Chemical Class
Acid
:CAS Registry Number
121-34-6
:Description
:Fragrance Type
vanilla
Physical and Chemical properties
| PUBCHEM ID | 8468 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 168.147 |
| Molecular Formula | C8H8O4 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| IUPAC Name | 4-hydroxy-3-methoxybenzoic acid |
| Canonical SMILES | COc1cc(C(=O)O)ccc1O |
| PUBCHEM IUPAC INCHIKEY | WKOLLVMJNQIZCI-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | -4.731 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 66.8 |
| BBB Level | 3 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 1.201 |
| 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 | 2.27741 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | None |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 121-34-6 | Vanillic Acid |
Compound Image
2D Structure
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