Dimethyldiketone Details
:
IUPAC Name
Diacetyl
:Chemical Class
:CAS Registry Number
431-03-8
:Description
:Fragrance Type
buttery odour
Physical and Chemical properties
| PUBCHEM ID | 650 |
| Molecular Weight (g/mol) | 86.092 |
| Molecular Formula | C4H6O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| IUPAC Name | Diacetyl |
| Canonical SMILES | CC(=O)C(C)=O |
| PUBCHEM IUPAC INCHIKEY | QSJXEFYPDANLFS-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | 1.532 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 0 |
| BBB Level | 3 |
| Absorption Level | 1 |
| EXT PPB#Prediction | 0 |
| AlogP98 | -0.228 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 0.99659 |
| Ocular Irritancy | Severe |
| 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 | 431-03-8 | AKR1B8 | Rattus norvegicus | [AKR1B8 protein co-treated with NADP] affects the reduction of Diacetyl | affects^cotreatment|affects^reduction | 18845131 |
| 2 | 431-03-8 | ALB | Mus musculus | Diacetyl binds to ALB protein | affects^binding | 25559854 |
| 3 | 431-03-8 | B3GAT3 | Homo sapiens | Diacetyl results in decreased activity of B3GAT3 protein | decreases^activity | 11986319 |
| 4 | 431-03-8 | B3GAT3 | Homo sapiens | Uridine Diphosphate Glucuronic Acid inhibits the reaction [Diacetyl results in decreased activity of B3GAT3 protein] | decreases^activity|decreases^reaction | 11986319 |
| 5 | 431-03-8 | CXCL1 | Rattus norvegicus | Diacetyl results in increased expression of CXCL1 mRNA | increases^expression | 25145656 |
| 6 | 431-03-8 | CXCL8 | Homo sapiens | Diacetyl analog affects the expression of CXCL8 mRNA | affects^expression | 20200221 |
| 7 | 431-03-8 | GCLC | Rattus norvegicus | Diacetyl results in increased expression of GCLC mRNA | increases^expression | 25145656 |
| 8 | 431-03-8 | GLO1 | Bos taurus | Diacetyl affects the activity of GLO1 protein | affects^activity | 11513095 |
| 9 | 431-03-8 | GLO1 | Bos taurus | hexylglutathione inhibits the reaction [Diacetyl affects the activity of GLO1 protein] | affects^activity|decreases^reaction | 11513095 |
| 10 | 431-03-8 | HMOX1 | Rattus norvegicus | Diacetyl results in increased expression of HMOX1 mRNA | increases^expression | 25145656 |
| 11 | 431-03-8 | IL6 | Homo sapiens | Diacetyl analog affects the expression of IL6 mRNA | affects^expression | 20200221 |
| 12 | 431-03-8 | IL6 | Rattus norvegicus | Diacetyl results in increased expression of IL6 mRNA | increases^expression | 25145656 |
| 13 | 431-03-8 | SCGB1A1 | Rattus norvegicus | Diacetyl results in decreased expression of SCGB1A1 protein | decreases^expression | 21464978 |
| 14 | 431-03-8 | TNC | Rattus norvegicus | Diacetyl results in increased expression of TNC protein | increases^expression | 21464978 |
| 15 | 431-03-8 | ACHE | Bovinae | [diacetylmonoxime co-treated with Atropine] inhibits the reaction [Dichlorvos results in decreased activity of ACHE protein] | affects^cotreatment|decreases^activity|decreases^reaction | 1609489 |
| 16 | 431-03-8 | ACHE | Bovinae | diacetylmonoxime inhibits the reaction [Dichlorvos results in decreased activity of ACHE protein] | decreases^activity|decreases^reaction | 1609489 |
| 17 | 431-03-8 | ACHE | Homo sapiens | diacetylmonoxime inhibits the reaction [cyclohexyl methylphosphonofluoridate binds to and results in decreased activity of ACHE protein] | affects^binding|decreases^activity|decreases^reaction | 22975155 |
| 18 | 431-03-8 | ACHE | Homo sapiens | diacetylmonoxime inhibits the reaction [Paraoxon binds to and results in decreased activity of ACHE protein] | affects^binding|decreases^activity|decreases^reaction | 22975155 |
| 19 | 431-03-8 | ACHE | Homo sapiens | diacetylmonoxime inhibits the reaction [Sarin binds to and results in decreased activity of ACHE protein] | affects^binding|decreases^activity|decreases^reaction | 22975155 |
| 20 | 431-03-8 | ACHE | Homo sapiens | diacetylmonoxime inhibits the reaction [tabun results in decreased activity of ACHE protein] | decreases^activity|decreases^reaction | 22960624 |
| 21 | 431-03-8 | ACHE | Homo sapiens | diacetylmonoxime inhibits the reaction [VX binds to and results in decreased activity of ACHE protein] | affects^binding|decreases^activity|decreases^reaction | 22975155 |
| 22 | 431-03-8 | ACHE | Oryctolagus cuniculus | diacetylmonoxime inhibits the reaction [Isoflurophate results in decreased activity of ACHE protein] | decreases^activity|decreases^reaction | 1276991 |
| 23 | 431-03-8 | ACTA2 | Rattus norvegicus | diacetylmonoxime results in decreased expression of ACTA2 | decreases^expression | 11868461 |
| 24 | 431-03-8 | BCHE | Cavia porcellus | diacetylmonoxime inhibits the reaction [Dichlorvos results in decreased activity of BCHE protein] | decreases^activity|decreases^reaction | 1276991 |
| 25 | 431-03-8 | BCHE | Cavia porcellus | diacetylmonoxime inhibits the reaction [Isoflurophate results in decreased activity of BCHE protein] | decreases^activity|decreases^reaction | 1276991 |
| 26 | 431-03-8 | CASP3 | Homo sapiens | diacetylmonoxime inhibits the reaction [Demecolcine results in increased activity of CASP3 protein] | decreases^reaction|increases^activity | 12530016 |
| 27 | 431-03-8 | CDKN1A | Mus musculus | diacetylmonoxime results in decreased expression of CDKN1A protein | decreases^expression | 15252113 |
| 28 | 431-03-8 | CDKN1B | Mus musculus | diacetylmonoxime results in increased expression of CDKN1B protein | increases^expression | 15252113 |
| 29 | 431-03-8 | MYOD | Mus musculus | diacetylmonoxime results in decreased expression of MYOD protein | decreases^expression | 15252113 |
| 30 | 431-03-8 | MYOG | Mus musculus | diacetylmonoxime results in decreased expression of MYOG protein | decreases^expression | 15252113 |
| 31 | 431-03-8 | PAK1 | Xenopodinae | diacetylmonoxime affects the activity of PAK1 protein | affects^activity | 14597201 |
| 32 | 431-03-8 | AKR1B8 | Rattus norvegicus | [AKR1B8 protein co-treated with NADP] affects the reduction of Diacetyl | affects^cotreatment|affects^reduction | 18845131 |
| 33 | 431-03-8 | ALB | Mus musculus | Diacetyl binds to ALB protein | affects^binding | 25559854 |
| 34 | 431-03-8 | B3GAT3 | Homo sapiens | Diacetyl results in decreased activity of B3GAT3 protein | decreases^activity | 11986319 |
| 35 | 431-03-8 | B3GAT3 | Homo sapiens | Uridine Diphosphate Glucuronic Acid inhibits the reaction [Diacetyl results in decreased activity of B3GAT3 protein] | decreases^activity|decreases^reaction | 11986319 |
| 36 | 431-03-8 | CXCL1 | Rattus norvegicus | Diacetyl results in increased expression of CXCL1 mRNA | increases^expression | 25145656 |
| 37 | 431-03-8 | CXCL8 | Homo sapiens | Diacetyl analog affects the expression of CXCL8 mRNA | affects^expression | 20200221 |
| 38 | 431-03-8 | GCLC | Rattus norvegicus | Diacetyl results in increased expression of GCLC mRNA | increases^expression | 25145656 |
| 39 | 431-03-8 | GLO1 | Bos taurus | Diacetyl affects the activity of GLO1 protein | affects^activity | 11513095 |
| 40 | 431-03-8 | GLO1 | Bos taurus | hexylglutathione inhibits the reaction [Diacetyl affects the activity of GLO1 protein] | affects^activity|decreases^reaction | 11513095 |
| 41 | 431-03-8 | HMOX1 | Rattus norvegicus | Diacetyl results in increased expression of HMOX1 mRNA | increases^expression | 25145656 |
| 42 | 431-03-8 | IL6 | Homo sapiens | Diacetyl analog affects the expression of IL6 mRNA | affects^expression | 20200221 |
| 43 | 431-03-8 | IL6 | Rattus norvegicus | Diacetyl results in increased expression of IL6 mRNA | increases^expression | 25145656 |
| 44 | 431-03-8 | SCGB1A1 | Rattus norvegicus | Diacetyl results in decreased expression of SCGB1A1 protein | decreases^expression | 21464978 |
| 45 | 431-03-8 | TNC | Rattus norvegicus | Diacetyl results in increased expression of TNC protein | increases^expression | 21464978 |
| 46 | 431-03-8 | ACHE | Bovinae | [diacetylmonoxime co-treated with Atropine] inhibits the reaction [Dichlorvos results in decreased activity of ACHE protein] | affects^cotreatment|decreases^activity|decreases^reaction | 1609489 |
| 47 | 431-03-8 | ACHE | Bovinae | diacetylmonoxime inhibits the reaction [Dichlorvos results in decreased activity of ACHE protein] | decreases^activity|decreases^reaction | 1609489 |
| 48 | 431-03-8 | ACHE | Homo sapiens | diacetylmonoxime inhibits the reaction [cyclohexyl methylphosphonofluoridate binds to and results in decreased activity of ACHE protein] | affects^binding|decreases^activity|decreases^reaction | 22975155 |
| 49 | 431-03-8 | ACHE | Homo sapiens | diacetylmonoxime inhibits the reaction [Paraoxon binds to and results in decreased activity of ACHE protein] | affects^binding|decreases^activity|decreases^reaction | 22975155 |
| 50 | 431-03-8 | ACHE | Homo sapiens | diacetylmonoxime inhibits the reaction [Sarin binds to and results in decreased activity of ACHE protein] | affects^binding|decreases^activity|decreases^reaction | 22975155 |
| 51 | 431-03-8 | ACHE | Homo sapiens | diacetylmonoxime inhibits the reaction [tabun results in decreased activity of ACHE protein] | decreases^activity|decreases^reaction | 22960624 |
| 52 | 431-03-8 | ACHE | Homo sapiens | diacetylmonoxime inhibits the reaction [VX binds to and results in decreased activity of ACHE protein] | affects^binding|decreases^activity|decreases^reaction | 22975155 |
| 53 | 431-03-8 | ACHE | Oryctolagus cuniculus | diacetylmonoxime inhibits the reaction [Isoflurophate results in decreased activity of ACHE protein] | decreases^activity|decreases^reaction | 1276991 |
| 54 | 431-03-8 | ACTA2 | Rattus norvegicus | diacetylmonoxime results in decreased expression of ACTA2 | decreases^expression | 11868461 |
| 55 | 431-03-8 | BCHE | Cavia porcellus | diacetylmonoxime inhibits the reaction [Dichlorvos results in decreased activity of BCHE protein] | decreases^activity|decreases^reaction | 1276991 |
| 56 | 431-03-8 | BCHE | Cavia porcellus | diacetylmonoxime inhibits the reaction [Isoflurophate results in decreased activity of BCHE protein] | decreases^activity|decreases^reaction | 1276991 |
| 57 | 431-03-8 | CASP3 | Homo sapiens | diacetylmonoxime inhibits the reaction [Demecolcine results in increased activity of CASP3 protein] | decreases^reaction|increases^activity | 12530016 |
| 58 | 431-03-8 | CDKN1A | Mus musculus | diacetylmonoxime results in decreased expression of CDKN1A protein | decreases^expression | 15252113 |
| 59 | 431-03-8 | CDKN1B | Mus musculus | diacetylmonoxime results in increased expression of CDKN1B protein | increases^expression | 15252113 |
| 60 | 431-03-8 | MYOD | Mus musculus | diacetylmonoxime results in decreased expression of MYOD protein | decreases^expression | 15252113 |
| 61 | 431-03-8 | MYOG | Mus musculus | diacetylmonoxime results in decreased expression of MYOG protein | decreases^expression | 15252113 |
| 62 | 431-03-8 | PAK1 | Xenopodinae | diacetylmonoxime affects the activity of PAK1 protein | affects^activity | 14597201 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 431-03-8 | Dimethyldiketone |
Compound Image
2D Structure
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