PUBCHEM ID | 16864 |
Molecular Weight (mg/mol) | 224.346 |
Molecular Formula | C14H24O2 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 3 |
IUPAC Name | Nerylisobutyrate |
Canonical SMILES | C/C(C)=CCC/C(C)=C/COC(=O)C(C)C |
PUBCHEM IUPAC INCHIKEY | OGJYXQFXLSCKTP-UKTHLTGXSA-N |
Solubility Level | 2 |
Vapour Pressure | -2.188 |
XLOGP3 AA | NA |
CACTVS TPSA | 50.6 |
BBB Level | 0 |
Absorption Level | 0 |
EXT PPB#Prediction | 1 |
AlogP98 | 4.442 |
EXT CYP2D6#Prediction | 0 |
Mouse Female FDA | Non-Carcinogen |
Mouse Male FDA | Multi-Carcinogen |
Rat Female FDA | Single-Carcinogen |
Rat Male FDA | Single-Carcinogen |
Ames Prediction | Non-Mutagen |
Developmental / Reproductive Toxicity | Toxic |
Rat Oral LD50 | 4.26635 |
Ocular Irritancy | None |
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 | 2345-26-8 | |||||
2 | 2345-26-8 |
Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
---|---|---|---|---|---|
1 | 2345-26-8 | Nerylisobutyrate |