1,4-Cineole Details
:
IUPAC Name
1,4-cineole
:Chemical Class
Alkane
:CAS Registry Number
470-67-7
:Description
1,4-cineole is an oxabicycloalkane consisting of p-menthane with an epoxy bridge across positions 1 and 4. It has a role as a plant metabolite, a fumigant insecticide and a central nervous system depressant. It is a cineole and an oxabicycloalkane
:Fragrance Type
camphor
Physical and Chemical properties
| PUBCHEM ID | 10106 |
| Molecular Weight (g/mol) | 154.254 |
| Molecular Formula | C10H18O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| IUPAC Name | |
| Canonical SMILES | CC(C)[C@]12CC[C@](C)(CC1)O2 |
| PUBCHEM IUPAC INCHIKEY | RFFOTVCVTJUTAD-AOOOYVTPSA-N |
| Solubility Level | 3 |
| Vapour Pressure | 0.144 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 26.3 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 2.282 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 2.74331 |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes | NA |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| 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 | 1,4-Cineole |
Compound Image
2D Structure
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