PUBCHEM ID | 61361 |
Molecular Weight (mg/mol) | 190.244 |
Molecular Formula | C12H14O2 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 1 |
Rotatable Bond Count | 3 |
IUPAC Name | 3-n-Butylphthalide |
Canonical SMILES | CCCC[C@H]2OC(=O)c1ccccc12 |
PUBCHEM IUPAC INCHIKEY | HJXMNVQARNZTEE-LLVKDONJSA-N |
Solubility Level | 3 |
Vapour Pressure | -2.697 |
XLOGP3 AA | NA |
CACTVS TPSA | 30.21 |
BBB Level | 1 |
Absorption Level | 0 |
EXT PPB#Prediction | 1 |
AlogP98 | 3.252 |
EXT CYP2D6#Prediction | 0 |
Mouse Female FDA | Non-Carcinogen |
Mouse Male FDA | Multi-Carcinogen |
Rat Female FDA | Single-Carcinogen |
Rat Male FDA | Non-Carcinogen |
Ames Prediction | Non-Mutagen |
Developmental / Reproductive Toxicity | Toxic |
Rat Oral LD50 | 5.21511 |
Ocular Irritancy | Mild |
Hepatotoxic#Prediction | 0 |
Effected Human Genes | NA |
Aerobic Biodegradability Prediction | Degradable |
Physical hazards | not classified |
Health hazards | Moderate |
Environmental hazards | not classified |
Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
---|---|---|---|---|---|---|
1 |
Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
---|---|---|---|---|---|
1 | 3-Butylphthalide |