2-Propenenitrile Details
: IUPAC Name
prop-2-enenitrile
:Chemical Class
Nitrile
:CAS Registry Number
107-13-1
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 7855 |
| Molecular Weight (mg/mol) | 53.0626 |
| Molecular Formula | C3H3N |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| IUPAC Name | prop-2-enenitrile |
| Canonical SMILES | C=CC#N |
| PUBCHEM IUPAC INCHIKEY | NLHHRLWOUZZQLW-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 23.8 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 0.742 |
| 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 | 0.191457 g/kg_body_weight |
| Ocular Irritancy | Moderate |
| 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 | 107-13-1 | PON1 | Homo sapiens | 2,3-bis(4-nitrophenyl)acrylonitrile results in increased expression of and results in increased activity of PON1 protein | increases^activity|increases^expression | 22197899 |
| 2 | 107-13-1 | PON1 | Homo sapiens | 2,3-bis(4-nitrophenyl)acrylonitrile results in increased expression of PON1 mRNA | increases^expression | 22197899 |
| 3 | 107-13-1 | PPME1 | Homo sapiens | 2-(4-fluorophenylsulfonyl)-3-(1-(3-nitrophenylsulfonyl)-1H-pyrrol-2-yl)acrylonitrile results in decreased activity of PPME1 protein | decreases^activity | 21639134 |
| 4 | 107-13-1 | HLTF | Oryctolagus cuniculus | [2-(benzylaminocarbonyl)-3-(3,4-dihydroxystyryl)acrylonitrile co-treated with PRL protein] inhibits the reaction [Promegestone results in increased phosphorylation of HLTF protein] | affects^cotreatment|decreases^reaction|increases^phosphorylation | 20562009 |
| 5 | 107-13-1 | HLTF | Oryctolagus cuniculus | 2-(benzylaminocarbonyl)-3-(3,4-dihydroxystyryl)acrylonitrile inhibits the reaction [[Promegestone co-treated with PRL protein] results in increased expression of HLTF mRNA] | affects^cotreatment|decreases^reaction|increases^expression | 20562009 |
| 6 | 107-13-1 | JAK2 | Oryctolagus cuniculus | 2-(benzylaminocarbonyl)-3-(3,4-dihydroxystyryl)acrylonitrile inhibits the reaction [[Promegestone co-treated with PRL protein] results in increased localization of and results in increased phosphorylation of and results in increased activity of JAK2 protein] | affects^cotreatment|decreases^reaction|increases^activity|increases^localization|increases^phosphorylation | 20562009 |
| 7 | 107-13-1 | ACP2 | Acrylonitrile affects the activity of ACP2 protein | affects^activity | 1964927 | |
| 8 | 107-13-1 | APEX2 | Rattus norvegicus | Acetylcysteine inhibits the reaction [Acrylonitrile results in increased expression of APEX2 mRNA] | decreases^reaction|increases^expression | 26332274 |
| 9 | 107-13-1 | APEX2 | Rattus norvegicus | Acrylonitrile results in increased expression of APEX2 mRNA | increases^expression | 26332274 |
| 10 | 107-13-1 | APEX2 | Rattus norvegicus | alpha-Tocopherol inhibits the reaction [Acrylonitrile results in increased expression of APEX2 mRNA] | decreases^reaction|increases^expression | 26332274 |
| 11 | 107-13-1 | APEX2 | Rattus norvegicus | Plant Extracts inhibits the reaction [Acrylonitrile results in increased expression of APEX2 mRNA] | decreases^reaction|increases^expression | 26332274 |
| 12 | 107-13-1 | BAX | Homo sapiens | Acrylonitrile results in increased expression of BAX protein | increases^expression | 16173056 |
| 13 | 107-13-1 | BCL2 | Homo sapiens | Acrylonitrile results in decreased expression of BCL2 protein | decreases^expression | 16173056 |
| 14 | 107-13-1 | CAT | Rattus norvegicus | Acrylonitrile results in decreased activity of CAT protein | decreases^activity | 19913070|20127315 |
| 15 | 107-13-1 | CAT | Rattus norvegicus | Curcumin inhibits the reaction [Acrylonitrile results in decreased activity of CAT protein] | decreases^activity|decreases^reaction | 19913070 |
| 16 | 107-13-1 | CCL2 | Homo sapiens | Acrylonitrile results in decreased expression of CCL2 mRNA | decreases^expression | 16173056 |
| 17 | 107-13-1 | CCL2 | Rattus norvegicus | Acetylcysteine inhibits the reaction [Acrylonitrile results in increased expression of CCL2 mRNA] | decreases^reaction|increases^expression | 26332274 |
| 18 | 107-13-1 | CCL2 | Rattus norvegicus | Acrylonitrile results in increased expression of CCL2 mRNA | increases^expression | 26332274 |
| 19 | 107-13-1 | CCL2 | Rattus norvegicus | alpha-Tocopherol inhibits the reaction [Acrylonitrile results in increased expression of CCL2 mRNA] | decreases^reaction|increases^expression | 26332274 |
| 20 | 107-13-1 | CCL2 | Rattus norvegicus | Plant Extracts inhibits the reaction [Acrylonitrile results in increased expression of CCL2 mRNA] | decreases^reaction|increases^expression | 26332274 |
| 21 | 107-13-1 | CCND1 | Rattus norvegicus | Acetylcysteine inhibits the reaction [Acrylonitrile results in increased expression of CCND1 mRNA] | decreases^reaction|increases^expression | 26332274 |
| 22 | 107-13-1 | CCND1 | Rattus norvegicus | Acrylonitrile results in increased expression of CCND1 mRNA | increases^expression | 26332274 |
| 23 | 107-13-1 | CCND1 | Rattus norvegicus | alpha-Tocopherol inhibits the reaction [Acrylonitrile results in increased expression of CCND1 mRNA] | decreases^reaction|increases^expression | 26332274 |
| 24 | 107-13-1 | CCND1 | Rattus norvegicus | Plant Extracts inhibits the reaction [Acrylonitrile results in increased expression of CCND1 mRNA] | decreases^reaction|increases^expression | 26332274 |
| 25 | 107-13-1 | CCND2 | Rattus norvegicus | Acetylcysteine inhibits the reaction [Acrylonitrile results in increased expression of CCND2 mRNA] | decreases^reaction|increases^expression | 26332274 |
| 26 | 107-13-1 | CCND2 | Rattus norvegicus | Acrylonitrile results in increased expression of CCND2 mRNA | increases^expression | 26332274 |
| 27 | 107-13-1 | CCND2 | Rattus norvegicus | alpha-Tocopherol inhibits the reaction [Acrylonitrile results in increased expression of CCND2 mRNA] | decreases^reaction|increases^expression | 26332274 |
| 28 | 107-13-1 | CCND2 | Rattus norvegicus | Plant Extracts inhibits the reaction [Acrylonitrile results in increased expression of CCND2 mRNA] | decreases^reaction|increases^expression | 26332274 |
| 29 | 107-13-1 | CDKN1A | Rattus norvegicus | Acetylcysteine inhibits the reaction [Acrylonitrile results in increased expression of CDKN1A mRNA] | decreases^reaction|increases^expression | 26332274 |
| 30 | 107-13-1 | CDKN1A | Rattus norvegicus | Acrylonitrile results in increased expression of CDKN1A mRNA | increases^expression | 10451498|26332274 |
| 31 | 107-13-1 | CDKN1A | Rattus norvegicus | alpha-Tocopherol inhibits the reaction [Acrylonitrile results in increased expression of CDKN1A mRNA] | decreases^reaction|increases^expression | 26332274 |
| 32 | 107-13-1 | CDKN1A | Rattus norvegicus | Plant Extracts inhibits the reaction [Acrylonitrile results in increased expression of CDKN1A mRNA] | decreases^reaction|increases^expression | 26332274 |
| 33 | 107-13-1 | CXCR4 | Homo sapiens | Acrylonitrile results in decreased expression of CXCR4 mRNA | decreases^expression | 16173056 |
| 34 | 107-13-1 | CYP2E1 | Rattus norvegicus | Acetylcysteine promotes the reaction [Acrylonitrile results in increased expression of CYP2E1 mRNA] | increases^expression|increases^reaction | 26332274 |
| 35 | 107-13-1 | CYP2E1 | Rattus norvegicus | Acrylonitrile inhibits the reaction [[Benzene results in increased expression of CYP2E1 protein] which results in increased metabolism of Benzene] | decreases^reaction|increases^expression|increases^metabolic processing | 9010585 |
| 36 | 107-13-1 | CYP2E1 | Rattus norvegicus | Acrylonitrile results in increased expression of CYP2E1 mRNA | increases^expression | 26332274 |
| 37 | 107-13-1 | CYP2E1 | Rattus norvegicus | alpha-Tocopherol promotes the reaction [Acrylonitrile results in increased expression of CYP2E1 mRNA] | increases^expression|increases^reaction | 26332274 |
| 38 | 107-13-1 | CYP2E1 | Rattus norvegicus | CYP2E1 protein affects the susceptibility to Acrylonitrile | affects^response to substance | 20127315 |
| 39 | 107-13-1 | CYP2E1 | Rattus norvegicus | Plant Extracts promotes the reaction [Acrylonitrile results in increased expression of CYP2E1 mRNA] | increases^expression|increases^reaction | 26332274 |
| 40 | 107-13-1 | FOS | Homo sapiens | Acrylonitrile results in decreased expression of FOS protein | decreases^expression | 16173056 |
| 41 | 107-13-1 | HMOX1 | Homo sapiens | Acrylonitrile results in increased expression of HMOX1 protein | increases^expression | 14644359 |
| 42 | 107-13-1 | IL1B | Rattus norvegicus | Acetylcysteine inhibits the reaction [Acrylonitrile results in increased expression of IL1B mRNA] | decreases^reaction|increases^expression | 26332274 |
| 43 | 107-13-1 | IL1B | Rattus norvegicus | Acrylonitrile results in increased expression of IL1B mRNA | increases^expression | 26332274 |
| 44 | 107-13-1 | IL1B | Rattus norvegicus | alpha-Tocopherol inhibits the reaction [Acrylonitrile results in increased expression of IL1B mRNA] | decreases^reaction|increases^expression | 26332274 |
| 45 | 107-13-1 | IL1B | Rattus norvegicus | Plant Extracts inhibits the reaction [Acrylonitrile results in increased expression of IL1B mRNA] | decreases^reaction|increases^expression | 26332274 |
| 46 | 107-13-1 | JUN | Homo sapiens | Acrylonitrile results in decreased expression of JUN protein | decreases^expression | 16173056 |
| 47 | 107-13-1 | LPO | Bos taurus | 6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid inhibits the reaction [[[LPO protein co-treated with Hydrogen Peroxide] results in increased oxidation of Acrylonitrile] which results in increased chemical synthesis of Cyanides] | affects^cotreatment|decreases^reaction|increases^chemical synthesis|increases^oxidation | 19825401 |
| 48 | 107-13-1 | LPO | Bos taurus | Acetylcysteine promotes the reaction [[[LPO protein co-treated with Hydrogen Peroxide] results in increased oxidation of Acrylonitrile] which results in increased chemical synthesis of Cyanides] | affects^cotreatment|increases^chemical synthesis|increases^oxidation|increases^reaction | 19825401 |
| 49 | 107-13-1 | LPO | Bos taurus | Cysteine promotes the reaction [[[LPO protein co-treated with Hydrogen Peroxide] results in increased oxidation of Acrylonitrile] which results in increased chemical synthesis of Cyanides] | affects^cotreatment|increases^chemical synthesis|increases^oxidation|increases^reaction | 19825401 |
| 50 | 107-13-1 | LPO | Bos taurus | Glutathione promotes the reaction [[[LPO protein co-treated with Hydrogen Peroxide] results in increased oxidation of Acrylonitrile] which results in increased chemical synthesis of Cyanides] | affects^cotreatment|increases^chemical synthesis|increases^oxidation|increases^reaction | 19825401 |
| 51 | 107-13-1 | LPO | Bos taurus | Indomethacin inhibits the reaction [[[LPO protein co-treated with Hydrogen Peroxide] results in increased oxidation of Acrylonitrile] which results in increased chemical synthesis of Cyanides] | affects^cotreatment|decreases^reaction|increases^chemical synthesis|increases^oxidation | 19825401 |
| 52 | 107-13-1 | LPO | Bos taurus | [LPO protein co-treated with Hydrogen Peroxide] results in increased oxidation of Acrylonitrile | affects^cotreatment|increases^oxidation | 19825401 |
| 53 | 107-13-1 | LPO | Bos taurus | [[LPO protein co-treated with Hydrogen Peroxide] results in increased oxidation of Acrylonitrile] which results in increased chemical synthesis of Cyanides | affects^cotreatment|increases^chemical synthesis|increases^oxidation | 19825401 |
| 54 | 107-13-1 | LPO | Bos taurus | Penicillamine promotes the reaction [[[LPO protein co-treated with Hydrogen Peroxide] results in increased oxidation of Acrylonitrile] which results in increased chemical synthesis of Cyanides] | affects^cotreatment|increases^chemical synthesis|increases^oxidation|increases^reaction | 19825401 |
| 55 | 107-13-1 | LPO | Bos taurus | Quercetin inhibits the reaction [[[LPO protein co-treated with Hydrogen Peroxide] results in increased oxidation of Acrylonitrile] which results in increased chemical synthesis of Cyanides] | affects^cotreatment|decreases^reaction|increases^chemical synthesis|increases^oxidation | 19825401 |
| 56 | 107-13-1 | LPO | Bos taurus | resorcinol inhibits the reaction [[[LPO protein co-treated with Hydrogen Peroxide] results in increased oxidation of Acrylonitrile] which results in increased chemical synthesis of Cyanides] | affects^cotreatment|decreases^reaction|increases^chemical synthesis|increases^oxidation | 19825401 |
| 57 | 107-13-1 | LPO | Bos taurus | Sodium Azide inhibits the reaction [[[LPO protein co-treated with Hydrogen Peroxide] results in increased oxidation of Acrylonitrile] which results in increased chemical synthesis of Cyanides] | affects^cotreatment|decreases^reaction|increases^chemical synthesis|increases^oxidation | 19825401 |
| 58 | 107-13-1 | LPO | Bos taurus | Sodium Nitrite promotes the reaction [[[LPO protein co-treated with Hydrogen Peroxide] results in increased oxidation of Acrylonitrile] which results in increased chemical synthesis of Cyanides] | affects^cotreatment|increases^chemical synthesis|increases^oxidation|increases^reaction | 19825401 |
| 59 | 107-13-1 | MPO | Acrylonitrile affects the activity of MPO protein | affects^activity | 1964927 | |
| 60 | 107-13-1 | NQO1 | Homo sapiens | Acrylonitrile results in increased activity of NQO1 protein | increases^activity | 9029048 |
| 61 | 107-13-1 | NQO1 | Homo sapiens | Acrylonitrile results in increased expression of NQO1 mRNA | increases^expression | 9029048 |
| 62 | 107-13-1 | PLCD1 | Rattus norvegicus | Acrylonitrile results in increased expression of and affects the localization of PLCD1 protein | affects^localization|increases^expression | 12850505 |
| 63 | 107-13-1 | PLCG1 | Rattus norvegicus | Acrylonitrile results in increased expression of PLCG1 protein | increases^expression | 12850505 |
| 64 | 107-13-1 | S100A8 | Homo sapiens | Acrylonitrile results in decreased expression of S100A8 mRNA | decreases^expression | 16173056 |
| 65 | 107-13-1 | TH | Rattus norvegicus | Acrylonitrile inhibits the reaction [3,3'-iminodipropionitrile results in increased expression of TH protein] | decreases^reaction|increases^expression | 19244277 |
| 66 | 107-13-1 | TNF | Rattus norvegicus | Acetylcysteine inhibits the reaction [Acrylonitrile results in increased expression of TNF mRNA] | decreases^reaction|increases^expression | 26332274 |
| 67 | 107-13-1 | TNF | Rattus norvegicus | Acrylonitrile results in increased expression of TNF mRNA | increases^expression | 26332274 |
| 68 | 107-13-1 | TNF | Rattus norvegicus | alpha-Tocopherol inhibits the reaction [Acrylonitrile results in increased expression of TNF mRNA] | decreases^reaction|increases^expression | 26332274 |
| 69 | 107-13-1 | TNF | Rattus norvegicus | Plant Extracts inhibits the reaction [Acrylonitrile results in increased expression of TNF mRNA] | decreases^reaction|increases^expression | 26332274 |
| 70 | 107-13-1 | XRCC6 | Rattus norvegicus | Acetylcysteine promotes the reaction [Acrylonitrile results in increased expression of XRCC6 mRNA] | increases^expression|increases^reaction | 26332274 |
| 71 | 107-13-1 | XRCC6 | Rattus norvegicus | Acrylonitrile results in increased expression of XRCC6 mRNA | increases^expression | 26332274 |
| 72 | 107-13-1 | XRCC6 | Rattus norvegicus | alpha-Tocopherol promotes the reaction [Acrylonitrile results in increased expression of XRCC6 mRNA] | increases^expression|increases^reaction | 26332274 |
| 73 | 107-13-1 | XRCC6 | Rattus norvegicus | Plant Extracts promotes the reaction [Acrylonitrile results in increased expression of XRCC6 mRNA] | increases^expression|increases^reaction | 26332274 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 107-13-1 | 2-Propenenitrile |
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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