Acetylbenzene Details
: IUPAC Name
Acetophenone
:Chemical Class
:CAS Registry Number
98-86-2
:Description
:Fragrance Type
NA
Physical and Chemical properties
| PUBCHEM ID | 7410 |
| Molecular Weight (mg/mol) | 120.152 |
| Molecular Formula | C8H8O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 7 |
| IUPAC Name | Acetophenone |
| Canonical SMILES | CC(=O)c1ccccc1 |
| PUBCHEM IUPAC INCHIKEY | KWOLFJPFCHCOCG-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -0.502 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 43.37 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 1.569 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 0.971542 |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes | NA |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed 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 | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 98-86-2 | Acetylbenzene |
Compound Image
2D Structure
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