3-Butylidenephthalide Details
: IUPAC Name
:Chemical Class
:CAS Registry Number
:Description
:Fragrance Type
spicy aroma
Physical and Chemical properties
PUBCHEM ID | 642376 |
Molecular Weight (mg/mol) | 188.228 |
Molecular Formula | C12H12O2 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 0 |
IUPAC Name | |
Canonical SMILES | CCCC=c1oc(=O)c2ccccc12 |
PUBCHEM IUPAC INCHIKEY | WMBOCUXXNSOQHM-FLIBITNWSA-N |
Solubility Level | 3 |
Vapour Pressure | -3.022 |
Absorption and Metabolism information
XLOGP3 AA | NA |
CACTVS TPSA | 26.3 |
BBB Level | 1 |
Absorption Level | 0 |
EXT PPB#Prediction | 1 |
AlogP98 | 3.002 |
EXT CYP2D6#Prediction | 0 |
Toxicological Information
Mouse Female FDA | Multi-Carcinogen |
Mouse Male FDA | Multi-Carcinogen |
Rat Female FDA | Single-Carcinogen |
Rat Male FDA | Non-Carcinogen |
Ames Prediction | Non-Mutagen |
Developmental / Reproductive Toxicity | Non-Toxic |
Rat Oral LD50 | 1.90813 |
Ocular Irritancy | Mild |
Hepatotoxic#Prediction | 0 |
Effected Human Genes | NA |
Ecological Information
Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
Physical hazards | not classified |
Health hazards | Moderate |
Environmental hazards | not classified |
About Table Headings
Compound Biological Activity
Serial No. | Cas No | Gene Symbol | Organism | Interaction |
Interaction Actions | PubMed Id |
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1 |
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Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
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1 | | |
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3-Butylidenephthalide |