4-Acetylanisole Details
: IUPAC Name
Acetanisole
:Chemical Class
:CAS Registry Number
100-06-1
:Description
:Fragrance Type
vanillic, balsamic
Physical and Chemical properties
| PUBCHEM ID | 7476 |
| Molecular Weight (mg/mol) | 150.179 |
| Molecular Formula | C9H10O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| IUPAC Name | Acetanisole |
| Canonical SMILES | COc1ccc(C(C)=O)cc1 |
| PUBCHEM IUPAC INCHIKEY | NTPLXRHDUXRPNE-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -2.082 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 34.14 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 1.553 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-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 | 0.477872 |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 1 |
| 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 | 100-06-1 | CXCL8 | Homo sapiens | 4-acetylanisole results in increased expression of CXCL8 mRNA | increases^expression | 21920952 |
| 2 | 100-06-1 | CXCL8 | Homo sapiens | 4-acetylanisole results in increased expression of CXCL8 mRNA | increases^expression | 21920952 |
| 3 | 100-06-1 | HMOX1 | Homo sapiens | 4-acetylanisole results in increased expression of HMOX1 mRNA | increases^expression | 26244607 |
| 4 | 100-06-1 | HMOX1 | Homo sapiens | 4-acetylanisole results in increased expression of HMOX1 mRNA | increases^expression | 26244607 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 100-06-1 | 4-Acetylanisole |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)