AromaDb: A Database of Plant's Aroma Molecules

Acetylbenzene Details

: IUPAC Name
Acetophenone
:Chemical Class
:CAS Registry Number
98-86-2
:Description

:Fragrance Type
NA

Physical and Chemical properties

PUBCHEM ID7410
Molecular Weight (mg/mol)120.152
Molecular FormulaC8H8O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
IUPAC NameAcetophenone
Canonical SMILESCC(=O)c1ccccc1
PUBCHEM IUPAC INCHIKEYKWOLFJPFCHCOCG-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.502

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA43.37
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP981.569
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.971542
Ocular IrritancyNone
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

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

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 98-86-2 ALDH2 Homo sapiens acetophenone inhibits the reaction [4-dimethylaminocinnamaldehyde binds to ALDH2 protein] affects^binding|decreases^reaction 10609638
2 98-86-2 ESR2 Homo sapiens acetophenone binds to and results in decreased activity of ESR2 protein affects^binding|decreases^activity 27633901
3 98-86-2 GNAO1 [acetophenone co-treated with OLFR151 co-treated with GNAO1 co-treated with P2RY1] results in increased phosphorylation of MAPK1 protein affects^cotreatment|increases^phosphorylation 17472961
4 98-86-2 GNAO1 [acetophenone co-treated with OLFR151 co-treated with GNAO1 co-treated with P2RY1] results in increased phosphorylation of MAPK3 protein affects^cotreatment|increases^phosphorylation 17472961
5 98-86-2 GNAO1 [acetophenone co-treated with OLFR151 co-treated with GNAO1 co-treated with P2RY2] results in increased phosphorylation of MAPK1 protein affects^cotreatment|increases^phosphorylation 17472961
6 98-86-2 GNAO1 [acetophenone co-treated with OLFR151 co-treated with GNAO1 co-treated with P2RY2] results in increased phosphorylation of MAPK3 protein affects^cotreatment|increases^phosphorylation 17472961
7 98-86-2 MAPK1 Pertussis Toxin inhibits the reaction [[acetophenone co-treated with OLFR151 co-treated with P2RY1] results in increased phosphorylation of MAPK1 protein] affects^cotreatment|decreases^reaction|increases^phosphorylation 17472961
8 98-86-2 MAPK1 Pertussis Toxin inhibits the reaction [[acetophenone co-treated with OLFR151 co-treated with P2RY2] results in increased phosphorylation of MAPK1 protein] affects^cotreatment|decreases^reaction|increases^phosphorylation 17472961
9 98-86-2 MAPK3 Pertussis Toxin inhibits the reaction [[acetophenone co-treated with OLFR151 co-treated with P2RY1] results in increased phosphorylation of MAPK3 protein] affects^cotreatment|decreases^reaction|increases^phosphorylation 17472961
10 98-86-2 MAPK3 Pertussis Toxin inhibits the reaction [[acetophenone co-treated with OLFR151 co-treated with P2RY2] results in increased phosphorylation of MAPK3 protein] affects^cotreatment|decreases^reaction|increases^phosphorylation 17472961
11 98-86-2 OLFR151 Mus musculus acetophenone binds to and results in increased activity of OLFR151 protein affects^binding|increases^activity 11943806
12 98-86-2 OLFR151 Mus musculus acetophenone results in increased activity of OLFR151 protein increases^activity 19052201
13 98-86-2 PPARG Homo sapiens acetophenone binds to and results in decreased activity of PPARG protein affects^binding|decreases^activity 27633901
14 98-86-2 TRPA1 Homo sapiens acetophenone results in increased activity of TRPA1 protein increases^activity 27545873
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 98-86-2 Acetylbenzene

Compound Image


2D Structure

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