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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 20:59:02 UTC
Update Date2021-09-26 22:51:02 UTC
HMDB IDHMDB0243752
Secondary Accession NumbersNone
Metabolite Identification
Common NameN'-Hydroxyethanimidamide
DescriptionN-hydroxyethanimidamide belongs to the class of organic compounds known as amidoximes. These are amidines, in which the imino nitrogen is substituted by a hydroxy group. Based on a literature review a significant number of articles have been published on N-hydroxyethanimidamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N'-hydroxyethanimidamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N'-Hydroxyethanimidamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
LithostatMeSH
N-HydroxyacetamideMeSH
UronefrexMeSH
Acetohydroxamic acidMeSH
Chemical FormulaC2H6N2O
Average Molecular Weight74.083
Monoisotopic Molecular Weight74.048012821
IUPAC NameN'-hydroxyethanimidamide
Traditional NameN'-hydroxyethanimidamide
CAS Registry NumberNot Available
SMILES
CC(N)=NO
InChI Identifier
InChI=1S/C2H6N2O/c1-2(3)4-5/h5H,1H3,(H2,3,4)
InChI KeyAEXITZJSLGALNH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as amidoximes. These are amidines, in which the imino nitrogen is substituted by a hydroxy group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmidines
Direct ParentAmidoximes
Alternative Parents
Substituents
  • Amidoxime
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.93ALOGPS
logP-0.96ChemAxon
logS-0.23ALOGPS
pKa (Strongest Acidic)12.55ChemAxon
pKa (Strongest Basic)6.04ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.61 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity18.41 m³·mol⁻¹ChemAxon
Polarizability7.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+118.6230932474
DeepCCS[M-H]-116.72530932474
DeepCCS[M-2H]-152.17530932474
DeepCCS[M+Na]+126.62530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N'-HydroxyethanimidamideCC(N)=NO1867.9Standard polar33892256
N'-HydroxyethanimidamideCC(N)=NO1096.7Standard non polar33892256
N'-HydroxyethanimidamideCC(N)=NO1184.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N'-Hydroxyethanimidamide,1TMS,isomer #1CC(=NO)N[Si](C)(C)C1197.9Semi standard non polar33892256
N'-Hydroxyethanimidamide,1TMS,isomer #1CC(=NO)N[Si](C)(C)C988.5Standard non polar33892256
N'-Hydroxyethanimidamide,1TMS,isomer #1CC(=NO)N[Si](C)(C)C1873.9Standard polar33892256
N'-Hydroxyethanimidamide,2TMS,isomer #1CC(=NO)N([Si](C)(C)C)[Si](C)(C)C1356.0Semi standard non polar33892256
N'-Hydroxyethanimidamide,2TMS,isomer #1CC(=NO)N([Si](C)(C)C)[Si](C)(C)C1201.4Standard non polar33892256
N'-Hydroxyethanimidamide,2TMS,isomer #1CC(=NO)N([Si](C)(C)C)[Si](C)(C)C1562.5Standard polar33892256
N'-Hydroxyethanimidamide,1TBDMS,isomer #1CC(=NO)N[Si](C)(C)C(C)(C)C1350.6Semi standard non polar33892256
N'-Hydroxyethanimidamide,1TBDMS,isomer #1CC(=NO)N[Si](C)(C)C(C)(C)C1155.9Standard non polar33892256
N'-Hydroxyethanimidamide,1TBDMS,isomer #1CC(=NO)N[Si](C)(C)C(C)(C)C1980.5Standard polar33892256
N'-Hydroxyethanimidamide,2TBDMS,isomer #1CC(=NO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1651.7Semi standard non polar33892256
N'-Hydroxyethanimidamide,2TBDMS,isomer #1CC(=NO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1603.5Standard non polar33892256
N'-Hydroxyethanimidamide,2TBDMS,isomer #1CC(=NO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1686.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N'-Hydroxyethanimidamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9000000000-ff7f67053005b498add52021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N'-Hydroxyethanimidamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N'-Hydroxyethanimidamide 10V, Positive-QTOFsplash10-004i-9000000000-0e334d4b60ebf068bfdc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N'-Hydroxyethanimidamide 20V, Positive-QTOFsplash10-0a6r-9000000000-8926a1aab9b58e639ad62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N'-Hydroxyethanimidamide 40V, Positive-QTOFsplash10-0006-9000000000-35bed517ad6fb2d656772021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N'-Hydroxyethanimidamide 10V, Negative-QTOFsplash10-00di-9000000000-87753cf4baa848fb88032021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N'-Hydroxyethanimidamide 20V, Negative-QTOFsplash10-052f-9000000000-e8633064a9380c0f56072021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N'-Hydroxyethanimidamide 40V, Negative-QTOFsplash10-0006-9000000000-310403f1eb36971e75c52021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28694
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound30926
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]