AromaDb: A Database of Plant's Aroma Molecules

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 ID7855
Molecular Weight (mg/mol)53.0626
Molecular FormulaC3H3N
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
IUPAC Nameprop-2-enenitrile
Canonical SMILESC=CC#N
PUBCHEM IUPAC INCHIKEYNLHHRLWOUZZQLW-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA23.8
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP980.742
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.191457 g/kg_body_weight
Ocular IrritancyModerate
Hepatotoxic#Prediction1
Effected Human Genes

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
1 107-13-1 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 DetailsReferences (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 NameVariety NameEssential OilCompound Percentage
1 Mulethi Mishri Glucyrrhiza glabra mulethi essential oil

Compound Image


2D Structure

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