Showing metabocard for Acetaldehyde oxime (BMDB0003656)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:05:45 UTC
Update Date2020-04-22 15:12:38 UTC
BMDB IDBMDB0003656
Secondary Accession Numbers
  • BMDB03656
Metabolite Identification
Common NameAcetaldehyde oxime
DescriptionAcetaldehyde oxime, also known as (1E)-ethanal oxime or aldoxime, belongs to the class of organic compounds known as aldoximes. These are organic compounds with the general formula RC(H)=NOH (R = organyl). Based on a literature review a significant number of articles have been published on Acetaldehyde oxime.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(1E)-Ethanal oximeChEBI
AldoximeMeSH
(1E)-Acetaldehyde oximeHMDB
AcetaldoximeHMDB, MeSH
Ethanal oximeHMDB
EthylidenehydroxylamineHMDB
HydroiminoethaneHMDB
Acetaldehyde oximeMeSH
Chemical FormulaC2H5NO
Average Molecular Weight59.0672
Monoisotopic Molecular Weight59.037113787
IUPAC Name(E)-N-ethylidenehydroxylamine
Traditional Nameusaf AM-5
CAS Registry Number107-29-9
SMILES
C\C=N\O
InChI Identifier
InChI=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
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point45 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-0.13HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0003656
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023210
KNApSAcK IDNot Available
Chemspider ID4481813
KEGG Compound IDC02658
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6972
PubChem Compound5324279
PDB IDNot Available
ChEBI ID50718
References
Synthesis ReferenceLiu, Wanxing; Zhang, Baoqing; Wang, Weijie; Li, Mingxin. Synthesis of acetaldehyde oxime. Qingdao Huagong Xueyuan Xuebao (1996), 17(3), 273-275.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available