Warfarin Details
:
IUPAC Name
4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
:Chemical Class
Ketone
:CAS Registry Number
81-81-2
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 54678486 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 308.328 |
| Molecular Formula | C19H16O4 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| IUPAC Name | 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one |
| Canonical SMILES | CC(=O)CC(c1ccccc1)c3c(O)c2ccccc2oc3=O |
| PUBCHEM IUPAC INCHIKEY | PJVWKTKQMONHTI-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -7.486 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 63.6 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.827 |
| EXT CYP2D6#Prediction | 1 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Single-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 0.337299 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 | None |
| Environmental hazards | not classified |
Compound Biological Activity
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Mulethi | Mishri | Glucyrrhiza glabra mulethi |
Compound Image
2D Structure
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