trans-sabinenehydrate Details
:
IUPAC Name
(2R,5R)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol
:Chemical Class
Monoterpene
:CAS Registry Number
:Description
:Fragrance Type
woody, balsamic
Physical and Chemical properties
| PUBCHEM ID | 6431628 |
| Molecular Weight (g/mol) | 154.25 |
| Molecular Formula | " C10H18O" |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| IUPAC Name | (2R,5R)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol |
| Canonical SMILES | CC(C)[C@]12CC[C@@](C1C2)(C)O |
| PUBCHEM IUPAC INCHIKEY | KXSDPILWMGFJMM-VXRWAFEHSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 2.1 |
| CACTVS TPSA | " 20.2 Ų" |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | FALSE |
| AlogP98 | 1.906 |
| EXT CYP2D6#Prediction | FALSE |
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 | Toxic |
| Rat Oral LD50 | 1.96916 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | TRUE |
| Effected Human Genes |
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 |
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| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Anti-microbial | 63 | 39275100 | trans-sabinenehydrate |
Compound Image
2D Structure
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