Vanillin Details

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Physical and Chemical properties

PUBCHEM ID	1183
CAS Registry Number	0.0
Aroma Threshold	0.0
Molecular Weight (g/mol)	152.147
Molecular Formula	C8H8O3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
IUPAC Name	4-hydroxy-3-methoxybenzaldehyde
Canonical SMILES	COc1cc(C=O)ccc1O
PUBCHEM IUPAC INCHIKEY	MWOOGOJBHIARFG-UHFFFAOYSA-N
Solubility Level	4
Vapour Pressure	-2.572

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA	46.5
BBB Level	2
Absorption Level	0
EXT PPB#Prediction	0
AlogP98	1.33
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	3.27601 g/kg_body_weight
Ocular Irritancy	Severe
Hepatotoxic#Prediction	0
Effected Human Genes	HPRT1,AOX1,CHEK2,HGF,MMP9,EHHADH,MAPK1,GCLM,PIK3R1,SMG1,AGK

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				121-33-5	Vanillin

Plant Variety and Essential oils

Serial No.	Plant Name	Variety Name	Essential Oil	Compound Percentage
1	Scotch spearmint	Mukta	Mentha X gracilis Mukta essential oil
2	Scotch spearmint	Pratik	Mentha x gracilis Pratik essential oil