Methacrylonitrile Details
:
IUPAC Name
2-methylprop-2-enenitrile
:Chemical Class
Nitrile
:CAS Registry Number
126-98-7
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 31368 |
| Molecular Weight (g/mol) | 67.0892 |
| Molecular Formula | C4H5N |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| IUPAC Name | 2-methylprop-2-enenitrile |
| Canonical SMILES | C=C(C)C#N |
| PUBCHEM IUPAC INCHIKEY | GYCMBHHDWRMZGG-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | 2.079 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 23.8 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 1.188 |
| 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 | 0.689647 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes |
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 | 126-98-7 | CAT | Rattus norvegicus | methacrylonitrile results in decreased activity of CAT protein | decreases^activity | 15865260 |
| 2 | 126-98-7 | CYP2E1 | Rattus norvegicus | methacrylonitrile results in increased activity of CYP2E1 protein | increases^activity | 11939710 |
| 3 | 126-98-7 | CYP2E1 | Rattus norvegicus | methacrylonitrile results in increased expression of CYP2E1 mRNA | increases^expression | 11939710 |
| 4 | 126-98-7 | CYP2E1 | Rattus norvegicus | methacrylonitrile results in increased expression of CYP2E1 protein | increases^expression | 11939710 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 126-98-7 | Methacrylonitrile |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Mulethi | Mishri | Glucyrrhiza glabra mulethi essential oil |
Compound Image
2D Structure
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