Isoeugenol Details
:
IUPAC Name
2-methoxy-4-[(E)-prop-1-enyl]phenol
:Chemical Class
:CAS Registry Number
5932-68-3
:Description
:Fragrance Type
Flower
Physical and Chemical properties
| PUBCHEM ID | 853433 |
| Molecular Weight (g/mol) | 164.201 |
| Molecular Formula | C10H12O2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| IUPAC Name | 2-methoxy-4-[(E)-prop-1-enyl]phenol |
| Canonical SMILES | C/C=C/c1ccc(O)c(OC)c1 |
| PUBCHEM IUPAC INCHIKEY | BJIOGJUNALELMI-ONEGZZNKSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -2.185 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 29.5 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.525 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 2.0154 g/kg_body_weight |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | UGT2B28,UGT2B17,DSPP,TRPV1,ALOX5,EPHX2,TYR,SOD1,XDH,CAT,PTGS2,UGT2B15,TRPV3,MDH2,POR,CYP1B1,CYCS,CYP1A2,CYP1A1,EPHX1,CASP3,SOD2,ALOX12,E2F1 |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Severe |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 5932-68-3 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 5932-68-3 | Isoeugenol |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Vetiver, Khus | Dharni | Vetiver zizanoides Dharni essential oil | |
| 2 | Clove basil, African basil | Ocimum gratissimum essential oil |
Compound Image
2D Structure
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