Safrole Details

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Physical and Chemical properties

PUBCHEM ID	5144
CAS Registry Number	0.0
Aroma Threshold	0.0
Molecular Weight (g/mol)	162.185
Molecular Formula	C10H10O2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
IUPAC Name	5-prop-2-enyl-1,3-benzodioxole
Canonical SMILES	C=CCc2ccc1OCOc1c2
PUBCHEM IUPAC INCHIKEY	ZMQAAUBTXCXRIC-UHFFFAOYSA-N
Solubility Level	3
Vapour Pressure	-1.577

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA	18.5
BBB Level	1
Absorption Level	0
EXT PPB#Prediction	1
AlogP98	2.605
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	0.315881 g/kg_body_weight
Ocular Irritancy	Severe
Hepatotoxic#Prediction	1
Effected Human Genes	FAS, FGF2, FGF1, ITGB4, EPHX2, GSTT1, GSTM1, MPO, MAPK1, CYP2E1, EPHX1, NEFL, CASP9, CASP8, CASP3, TIMP1, PTGS2

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.	Activity Name	Details	References (PubMed)	Other details EPA (U.S)	Clinical Trials (U.S. NIH)
1				94-59-7	Safrole

Plant Variety and Essential oils

Serial No.	Plant Name	Variety Name	Essential Oil	Compound Percentage
1	Fennel, Saunf	CIM-sujal	Foeniculum vulgare CIM-Sujal
2	Kuth		Saussurea lappa
3	Mexican pepperleaf		Piper auritum essential oil
4	Mexican pepperleaf		Piper auritum essential oil