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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:00:17 UTC
Update Date2021-09-26 22:52:58 UTC
HMDB IDHMDB0244877
Secondary Accession NumbersNone
Metabolite Identification
Common Name1H-Imidazole-1-acetamide, N,N-bis(2-hydroxyethyl)-2-nitro-
Description1H-Imidazole-1-acetamide, N,N-bis(2-hydroxyethyl)-2-nitro- belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group. Based on a literature review very few articles have been published on 1H-Imidazole-1-acetamide, N,N-bis(2-hydroxyethyl)-2-nitro-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-imidazole-1-acetamide, n,n-bis(2-hydroxyethyl)-2-nitro- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-Imidazole-1-acetamide, N,N-bis(2-hydroxyethyl)-2-nitro- 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
SynonymsNot Available
Chemical FormulaC9H14N4O5
Average Molecular Weight258.234
Monoisotopic Molecular Weight258.096419567
IUPAC NameN,N-bis(2-hydroxyethyl)-2-(2-nitro-1H-imidazol-1-yl)acetamide
Traditional NameN,N-bis(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)acetamide
CAS Registry NumberNot Available
SMILES
OCCN(CCO)C(=O)CN1C=CN=C1[N+]([O-])=O
InChI Identifier
InChI=1S/C9H14N4O5/c14-5-3-11(4-6-15)8(16)7-12-2-1-10-9(12)13(17)18/h1-2,14-15H,3-7H2
InChI KeyKGFGBSRVWKBWIC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
KingdomOrganic compounds
Super ClassOrganic 1,3-dipolar compounds
ClassAllyl-type 1,3-dipolar organic compounds
Sub ClassOrganic nitro compounds
Direct ParentNitroaromatic compounds
Alternative Parents
Substituents
  • Nitroaromatic compound
  • N-substituted imidazole
  • Azole
  • Imidazole
  • Tertiary carboxylic acid amide
  • Heteroaromatic compound
  • Carboxamide group
  • Alkanolamine
  • Carboxylic acid derivative
  • Organic oxoazanium
  • Propargyl-type 1,3-dipolar organic compound
  • Organoheterocyclic compound
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic zwitterion
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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-1.3ALOGPS
logP-1.6ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)15.27ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area121.73 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity59.99 m³·mol⁻¹ChemAxon
Polarizability23.91 ųChemAxon
Number of Rings1ChemAxon
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]+147.35930932474
DeepCCS[M-H]-144.04630932474
DeepCCS[M-2H]-179.37830932474
DeepCCS[M+Na]+155.6730932474
AllCCS[M+H]+154.832859911
AllCCS[M+H-H2O]+151.532859911
AllCCS[M+NH4]+157.832859911
AllCCS[M+Na]+158.732859911
AllCCS[M-H]-154.232859911
AllCCS[M+Na-2H]-154.532859911
AllCCS[M+HCOO]-154.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1H-Imidazole-1-acetamide, N,N-bis(2-hydroxyethyl)-2-nitro-OCCN(CCO)C(=O)CN1C=CN=C1[N+]([O-])=O3031.1Standard polar33892256
1H-Imidazole-1-acetamide, N,N-bis(2-hydroxyethyl)-2-nitro-OCCN(CCO)C(=O)CN1C=CN=C1[N+]([O-])=O2161.4Standard non polar33892256
1H-Imidazole-1-acetamide, N,N-bis(2-hydroxyethyl)-2-nitro-OCCN(CCO)C(=O)CN1C=CN=C1[N+]([O-])=O2400.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1H-Imidazole-1-acetamide, N,N-bis(2-hydroxyethyl)-2-nitro- GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udm-9720000000-7c2d856160bab45d9f272021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1H-Imidazole-1-acetamide, N,N-bis(2-hydroxyethyl)-2-nitro- GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1H-Imidazole-1-acetamide, N,N-bis(2-hydroxyethyl)-2-nitro- GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1H-Imidazole-1-acetamide, N,N-bis(2-hydroxyethyl)-2-nitro- GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1H-Imidazole-1-acetamide, N,N-bis(2-hydroxyethyl)-2-nitro- GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1H-Imidazole-1-acetamide, N,N-bis(2-hydroxyethyl)-2-nitro- GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole-1-acetamide, N,N-bis(2-hydroxyethyl)-2-nitro- 10V, Positive-QTOFsplash10-014i-9000000000-4d3180e05bafd704562f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole-1-acetamide, N,N-bis(2-hydroxyethyl)-2-nitro- 20V, Positive-QTOFsplash10-014i-9000000000-4d3180e05bafd704562f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole-1-acetamide, N,N-bis(2-hydroxyethyl)-2-nitro- 40V, Positive-QTOFsplash10-014i-9000000000-4d3180e05bafd704562f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole-1-acetamide, N,N-bis(2-hydroxyethyl)-2-nitro- 10V, Negative-QTOFsplash10-014i-9000000000-e1d016c3d6effe2294d22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole-1-acetamide, N,N-bis(2-hydroxyethyl)-2-nitro- 20V, Negative-QTOFsplash10-014i-9000000000-e1d016c3d6effe2294d22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole-1-acetamide, N,N-bis(2-hydroxyethyl)-2-nitro- 40V, Negative-QTOFsplash10-014i-9000000000-e1d016c3d6effe2294d22021-10-12Wishart 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 ID83412
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92390
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 ]