Propanenitrile, 3-mercapto- (CED0114773)

Record Information
Version1.0
Creation Date2026-04-03 10:55:14 UTC
Update Date2026-08-22 13:13:39 UTC
SynCED IDCED0114773
Secondary Accession Numbers
  • CHEM063825
Identification
Common NamePropanenitrile, 3-mercapto-
ClassSmall Molecule
Description
Propanenitrile, 3-mercapto- is an organic compound with the formula C3H5N1S1 and an average molecular weight of 87.14 g/mol. Propanenitrile, 3-mercapto- belongs to the organic cyanides, a subclass of organonitrogen compounds within the organic compounds. This substance is identified as being found in or released from one recorded source, specifically electrical and electronic equipment such as still video cameras.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC3H5N1S1
Average Molecular Mass87.140 g/mol
Monoisotopic Mass87.014 g/mol
CAS Registry Number1001-58-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESSCCC#N
InChI IdentifierInChI=1S/C3H5NS/c4-2-1-3-5/h5H,1,3H2
InChI KeyFCTXEFOUDMXDPD-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
181.0 Log mg/kg [100:320]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentPubChem
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000534Still Video Cameras?Still video cameras, which capture images in digital format, can be a source of synthetic chemical contamination due to the materials and components used in their production and operation.Electrical & Electronic EquipmentPubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000631Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.Textiles, leather & furnishingsPubChem
CEDs000633Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.Textiles, leather & furnishingsPubChem
CEDs000648Nitro Dyes?Nitro dyes are synthetic colorants that contain nitro groups (-NO2) in their chemical structure.Textiles, leather & furnishingsPubChem
CEDs000659Transfer Printing?Transfer printing is a process used to apply designs and patterns onto various substrates, commonly utilizing synthetic dyes and inks that can contain hazardous chemicals.Textiles, leather & furnishingsPubChem
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.157
Applicability Domain
0.412
Statistical Significance
0.9345
Supporting Reference Compounds
315
E-value
7274.85
Folliculin-interacting protein 1 structureClick to view 3D structureFolliculin-interacting protein 1Q8TF40HumansPredicted (SEA)
Prediction Confidence Score
0.156
Applicability Domain
0.156 Low confidence
Statistical Significance
0.0241
Supporting Reference Compounds
1
E-value
187.772
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)
Prediction Confidence Score
0.127
Applicability Domain
0.148 Low confidence
Statistical Significance
0.9981
Supporting Reference Compounds
1158
E-value
7769.9
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)
Prediction Confidence Score
0.122
Applicability Domain
0.148 Low confidence
Statistical Significance
0.999
Supporting Reference Compounds
1660
E-value
7777.22
Click to view 3D structureLysyl oxidase homolog 2B5DF27Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.122
Applicability Domain
0.412
Statistical Significance
0.0485
Supporting Reference Compounds
4
E-value
377.413
Tyrosine-protein kinase ABL1 structureClick to view 3D structureTyrosine-protein kinase ABL1P00519HumansPredicted (SEA)
Prediction Confidence Score
0.12
Applicability Domain
0.148 Low confidence
Statistical Significance
0.998
Supporting Reference Compounds
927
E-value
7769.2
Click to view 3D structureLeucine aminopeptidaseQ29571Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.12
Applicability Domain
0.12 Low confidence
Statistical Significance
0.0056
Supporting Reference Compounds
1
E-value
43.6734
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.119
Applicability Domain
0.226 Low confidence
Statistical Significance
0.9957
Supporting Reference Compounds
343
E-value
7751.52
Tyrosyl-DNA phosphodiesterase 2 structureClick to view 3D structureTyrosyl-DNA phosphodiesterase 2Q5XJA0Danio rerioPredicted (SEA)
Prediction Confidence Score
0.117
Applicability Domain
0.117 Low confidence
Statistical Significance
0.2086
Supporting Reference Compounds
1
E-value
1623.7
Tyrosine-protein kinase HCK structureClick to view 3D structureTyrosine-protein kinase HCKP08631HumansPredicted (SEA)
Prediction Confidence Score
0.116
Applicability Domain
0.148 Low confidence
Statistical Significance
0.9959
Supporting Reference Compounds
293
E-value
7753.24
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)
Prediction Confidence Score
0.116
Applicability Domain
0.226 Low confidence
Statistical Significance
0.9977
Supporting Reference Compounds
174
E-value
7767.41
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoformO00329HumansPredicted (SEA)
Prediction Confidence Score
0.114
Applicability Domain
0.148 Low confidence
Statistical Significance
0.9977
Supporting Reference Compounds
459
E-value
7767.41
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoformP48736HumansPredicted (SEA)
Prediction Confidence Score
0.114
Applicability Domain
0.148 Low confidence
Statistical Significance
0.9976
Supporting Reference Compounds
450
E-value
7766.08
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoformP42336HumansPredicted (SEA)
Prediction Confidence Score
0.114
Applicability Domain
0.148 Low confidence
Statistical Significance
0.9983
Supporting Reference Compounds
536
E-value
7771.92
Mediator of RNA polymerase II transcription subunit 15 structureClick to view 3D structureMediator of RNA polymerase II transcription subunit 15Q6FRS9Candida glabrata (strain ATCC 2001 / CBS 138 / JCM 3761 / NBRC 0622 /NRRL Y-65) (Yeast) (Torulopsis glabrata)Predicted (SEA)
Prediction Confidence Score
0.114
Applicability Domain
0.114 Low confidence
Statistical Significance
0.3621
Supporting Reference Compounds
1
E-value
2819.23
Tyrosine-protein kinase JAK3 structureClick to view 3D structureTyrosine-protein kinase JAK3P52333HumansPredicted (SEA)
Prediction Confidence Score
0.113
Applicability Domain
0.135 Low confidence
Statistical Significance
0.9992
Supporting Reference Compounds
961
E-value
7778.46
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)
Prediction Confidence Score
0.112
Applicability Domain
0.135 Low confidence
Statistical Significance
0.9994
Supporting Reference Compounds
1022
E-value
7780.48
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)
Prediction Confidence Score
0.111
Applicability Domain
0.226 Low confidence
Statistical Significance
0.9984
Supporting Reference Compounds
201
E-value
7772.39
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)
Prediction Confidence Score
0.111
Applicability Domain
0.132 Low confidence
Statistical Significance
0.9994
Supporting Reference Compounds
1157
E-value
7780.41
Non-receptor tyrosine-protein kinase TYK2 structureClick to view 3D structureNon-receptor tyrosine-protein kinase TYK2P29597HumansPredicted (SEA)
Prediction Confidence Score
0.11
Applicability Domain
0.135 Low confidence
Statistical Significance
0.999
Supporting Reference Compounds
657
E-value
7777.37
Lysyl oxidase homolog 2 structureClick to view 3D structureLysyl oxidase homolog 2Q9Y4K0HumansPredicted (SEA)
Prediction Confidence Score
0.11
Applicability Domain
0.412
Statistical Significance
0.9548
Supporting Reference Compounds
26
E-value
7433.43
Amine oxidase [copper-containing] 3 structureClick to view 3D structureAmine oxidase [copper-containing] 3Q16853HumansPredicted (SEA)
Prediction Confidence Score
0.11
Applicability Domain
0.412
Statistical Significance
0.9554
Supporting Reference Compounds
22
E-value
7437.48
Cathepsin S structureClick to view 3D structureCathepsin SP25774HumansPredicted (SEA)
Prediction Confidence Score
0.109
Applicability Domain
0.119 Low confidence
Statistical Significance
0.9977
Supporting Reference Compounds
141
E-value
7767.25
Papain structureClick to view 3D structurePapainP00784Carica papayaPredicted (SEA)
Prediction Confidence Score
0.109
Applicability Domain
0.119 Low confidence
Statistical Significance
0.9461
Supporting Reference Compounds
35
E-value
7365.31
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)
Prediction Confidence Score
0.109
Applicability Domain
0.116 Low confidence
Statistical Significance
0.9985
Supporting Reference Compounds
167
E-value
7773.09
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available