Acetaldehyde oxime (CED0021091)

Record Information
Version1.0
Creation Date2016-05-19 03:00:04 UTC
Update Date2026-08-22 09:51:37 UTC
Accession NumberCHEM009199
Identification
Common NameAcetaldehyde oxime
ClassSmall Molecule
Description
Acetaldehyde oxime is an organic nitrogen compound with the chemical formula C2H5NO and an average molecular weight of 59.07 g/mol. Acetaldehyde oxime belongs to the oximes, a subclass of organonitrogen compounds within the organic compounds. This substance has been identified in or released from two recorded sources, specifically electrical and electronic equipment such as antennas and sparking plugs.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(1E)-Ethanal oximeChEBI
AldoximeMeSH
(1E)-Acetaldehyde oximeHMDB
AcetaldoximeHMDB, MeSH
Ethanal oximeHMDB
EthylidenehydroxylamineHMDB
HydroiminoethaneHMDB
Acetaldehyde oximeMeSH
Chemical FormulaC2H5NO
Average Molecular Mass59.067 g/mol
Monoisotopic Mass59.037 g/mol
CAS Registry Number107-29-9
IUPAC Name(E)-N-ethylidenehydroxylamine
Traditional Nameusaf AM-5
SMILESC\C=N\O
InChI IdentifierInChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+
InChI KeyFZENGILVLUJGJX-NSCUHMNNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aldoximes. These are organic compounds with the general formula RC(H)=NOH (R = organyl).
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOximes
Direct ParentAldoximes
Alternative Parents
Substituents
  • Aldoxime
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Properties
PropertyValueSource
Water Solubility57.3 g/LALOGPS
logP-0.15ALOGPS
logP-0.37ChemAxon
logS-0.01ALOGPS
pKa (Strongest Acidic)11.47ChemAxon
pKa (Strongest Basic)3.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.54 m³·mol⁻¹ChemAxon
Polarizability5.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0a6u-9000000000-f89c9c7fbd69816147c8Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-3a0af1ac84d356aa5aa5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-cb71e895cfe7bc33c7f3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-e34ef6545e9929437d44Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-2c6caffc06ac5d189910Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-7671a5937c7387a50366Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-5902954763c1b2fba606Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-084674f982c41369c184Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-8381d969be522fa203b7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-084674f982c41369c184Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-30916f2b0ad01bb7f0daNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-9a13c916b48a8404c885Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-969da383729b2e65f872Not AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
654.0Log mg/kg[370:1200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
506AntennasElectrical & Electronic EquipmentNot Available
533Sparking PlugsElectrical & Electronic EquipmentNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Fibroblast growth factor 23 structureClick to view 3D structureFibroblast growth factor 23Q9GZV9HumansPredicted (SEA)16.7376
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)7675.15
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)7637.32
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)7769.2
Click to view 3D structureCytochrome P450 4F12Q9HCS2HumansPredicted (SEA)1650.4
Click to view 3D structureCytochrome P450 4F11Q9HBI6HumansPredicted (SEA)1650.4
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)7761.26
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)7764.06
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)7760.32
Transient receptor potential cation channel subfamily A member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily A member 1O75762HumansPredicted (SEA)7750.75
Click to view 3D structureTransient receptor potential cation channel subfamily A member 1Q6RI86Rattus norvegicusPredicted (SEA)7721.09
Click to view 3D structureSeed linoleate 9S-lipoxygenaseP24095Glycine maxPredicted (SEA)41.9607
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)7783.37
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)7782.04
Click to view 3D structureDiamine oxidase [copper-containing]P36633Rattus norvegicusPredicted (SEA)578.498
Click to view 3D structureProstaglandin G/H synthase 2P79208Ovis ariesPredicted (SEA)7708.79
Click to view 3D structureLignostilbene alpha, beta-dioxygenaseO87171Sphingomonas paucimobilisPredicted (SEA)2336.49
Nuclear factor erythroid 2-related factor 2 structureClick to view 3D structureNuclear factor erythroid 2-related factor 2Q16236HumansPredicted (SEA)7040.14
Click to view 3D structureS-adenosylmethionine decarboxylase proenzymeP17708Rattus norvegicusPredicted (SEA)424.356
Click to view 3D structureSterol carrier protein 2Q86PR3Aedes aegyptiPredicted (SEA)1531.76
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)7778.69
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)7774.96
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)7769.98
Steroid 17-alpha-hydroxylase/17,20 lyase structureClick to view 3D structureSteroid 17-alpha-hydroxylase/17,20 lyaseP05093HumansPredicted (SEA)7740.94
Click to view 3D structureTyrosinaseO42713Agaricus bisporusPredicted (SEA)7355.9
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0003656
FooDB IDFDB023210
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN ID6972
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4481813
ChEBI ID50718
PubChem Compound ID5324279
Kegg Compound IDC02658
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Liu, Wanxing; Zhang, Baoqing; Wang, Weijie; Li, Mingxin. Synthesis of acetaldehyde oxime. Qingdao Huagong Xueyuan Xuebao (1996), 17(3), 273-275.
2. Liu, Wanxing; Zhang, Baoqing; Wang, Weijie; Li, Mingxin. Synthesis of acetaldehyde oxime. Qingdao Huagong Xueyuan Xuebao (1996), 17(3), 273-275.
3. Skrinjaric-Spoljar M, Burger N, Lovric J: Inhibition of acetylcholinesterase by three new pyridinium compounds and their effect on phosphonylation of the enzyme. J Enzyme Inhib. 1999;14(5):331-41.