Dillapiole Details
:
IUPAC Name
4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole
:Chemical Class
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 10231 |
| Molecular Weight (g/mol) | 222.237 |
| Molecular Formula | C12H14O4 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| IUPAC Name | 4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole |
| Canonical SMILES | C=CCc2cc1OCOc1c(OC)c2OC |
| PUBCHEM IUPAC INCHIKEY | LIKYNOPXHGPMIH-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 2.7 |
| CACTVS TPSA | 36.9 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.573 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Non-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 0.165473 g/kg_body_weight |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 1 |
| 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 |
|---|---|---|---|---|---|---|
| 1 | ||||||
| 2 | ||||||
| 3 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Dillapiole |
Compound Image
2D Structure
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