Furfural Details

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Physical and Chemical properties

PUBCHEM ID	7362
CAS Registry Number	0.0
Aroma Threshold	0.0
Molecular Weight (g/mol)	96.0841
Molecular Formula	C5H4O2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
IUPAC Name	furan-2-carbaldehyde
Canonical SMILES	O=Cc1ccco1
PUBCHEM IUPAC INCHIKEY	HYBBIBNJHNGZAN-UHFFFAOYSA-N
Solubility Level	4
Vapour Pressure	0.065

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA	30.2
BBB Level	2
Absorption Level	0
EXT PPB#Prediction	0
AlogP98	0.984
EXT CYP2D6#Prediction	0

Toxicological Information

Mouse Female FDA	Single-Carcinogen
Mouse Male FDA	Single-Carcinogen
Rat Female FDA	Multi-Carcinogen
Rat Male FDA	Multi-Carcinogen
Ames Prediction	Mutagen
Developmental / Reproductive Toxicity	Toxic
Rat Oral LD50	0.809235 g/kg_body_weight
Ocular Irritancy	Moderate
Hepatotoxic#Prediction	0
Effected Human Genes	IGHE, CD207, DEFB4A, HPRT1, CD83, AHR, CLEC7A, TLR2, JUN, SLC25A17, CXCL8

Ecological Information

Aerobic Biodegradability Prediction

Degradable

Hazard(s) Identification

Physical hazards	not classified
Health hazards	Mild
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				98-01-1	Furfural

Plant Variety and Essential oils

Serial No.	Plant Name	Variety Name	Essential Oil	Compound Percentage
1	Custard apple		Annona reticulata essential oil