AromaDb: A Database of Plant's Aroma Molecules

Benzylcarboxaldehyde Details

: IUPAC Name
Phenylacetaldehyde
:Chemical Class
:CAS Registry Number
122-78-1
:Description

:Fragrance Type
rose

Physical and Chemical properties

PUBCHEM ID998
Molecular Weight (mg/mol)120.152
Molecular FormulaC8H8O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC NamePhenylacetaldehyde
Canonical SMILESO=CCc1ccccc1
PUBCHEM IUPAC INCHIKEYDTUQWGWMVIHBKE-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-0.241

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
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
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human GenesNA

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 Benzylcarboxaldehyde

Compound Image


2D Structure

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