Phenyl Acetaldehyde Details

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Physical and Chemical properties

PUBCHEM ID	998
CAS Registry Number	0.0
Aroma Threshold	0.0
Molecular Weight (g/mol)	120.149
Molecular Formula	C8H8O
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
IUPAC Name	2-phenylacetaldehyde
Canonical SMILES	O=CCc1ccccc1
PUBCHEM IUPAC INCHIKEY	DTUQWGWMVIHBKE-UHFFFAOYSA-N
Solubility Level	4
Vapour Pressure	-0.241

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA	17.1
BBB Level	1
Absorption Level	0
EXT PPB#Prediction	0
AlogP98	1.516
EXT CYP2D6#Prediction	0

Toxicological Information

Mouse Female FDA	Multi-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	0.761148 g/kg_body_weight
Ocular Irritancy	Severe
Hepatotoxic#Prediction	0
Effected Human Genes	ACSS2,CES1,ACSS1,IAH1,CES2,PMAIP1,PGR,ALDH2,ESD,ALDH1B1,ACHE,ACSS3,NR3C1,ALDH9A1,DYT10,CYP17A1,CA2,ASPA,ESR1,ALDH1A3,ALDH3B1,ALDH3B2,PAFAH1B2,PRKCA,KLK3

Ecological Information

Aerobic Biodegradability Prediction

Non-Degradable

Hazard(s) Identification

Physical hazards	not classified
Health hazards	Severe
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				122-78-1	Phenyl Acetaldehyde

Plant Variety and Essential oils

Serial No.	Plant Name	Variety Name	Essential Oil	Compound Percentage
1	Garden heliotrope		Heliotropium floridum essential oil
2	Golden trumpet		Allamanda cathartica essential oil
3	Star Thistle Honey		Centaurea calcitrapa essential oil