AromaDb: A Database of Plant's Aroma Molecules

Phenyl Acetaldehyde Details

: IUPAC Name
2-phenylacetaldehyde
:Chemical Class
Aldehyde
:CAS Registry Number
122-78-1
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID998
Molecular Weight (mg/mol)120.149
Molecular FormulaC8H8O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name2-phenylacetaldehyde
Canonical SMILESO=CCc1ccccc1
PUBCHEM IUPAC INCHIKEYDTUQWGWMVIHBKE-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-0.241

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP981.516
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.761148 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human GenesACSS2,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 PredictionNon-Degradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Severe
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 122-78-1 AKR1C2 Homo sapiens phenylacetaldehyde results in increased expression of AKR1C2 mRNA increases^expression 20491607
2 122-78-1 AKR1C2 Homo sapiens phenylacetaldehyde results in increased expression of AKR1C2 mRNA increases^expression 20491607
3 122-78-1 CD86 Homo Acetylcysteine inhibits the reaction [phenylacetaldehyde results in increased expression of CD86 protein] decreases^reaction|increases^expression 21628959
4 122-78-1 CD86 Homo Acetylcysteine inhibits the reaction [phenylacetaldehyde results in increased expression of CD86 protein] decreases^reaction|increases^expression 21628959
5 122-78-1 CD86 Homo phenylacetaldehyde results in increased expression of CD86 protein increases^expression 21628959
6 122-78-1 CD86 Homo phenylacetaldehyde results in increased expression of CD86 protein increases^expression 21628959
7 122-78-1 ICAM1 Homo Acetylcysteine inhibits the reaction [phenylacetaldehyde results in increased expression of ICAM1 protein] decreases^reaction|increases^expression 21628959
8 122-78-1 ICAM1 Homo Acetylcysteine inhibits the reaction [phenylacetaldehyde results in increased expression of ICAM1 protein] decreases^reaction|increases^expression 21628959
9 122-78-1 ICAM1 Homo phenylacetaldehyde results in increased expression of ICAM1 protein increases^expression 21628959
10 122-78-1 ICAM1 Homo phenylacetaldehyde results in increased expression of ICAM1 protein increases^expression 21628959
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 122-78-1 Phenyl Acetaldehyde

Compound Image


2D Structure

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(External database - ChemAxon)