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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:01:32 UTC
Update Date2021-09-26 23:15:23 UTC
HMDB IDHMDB0258458
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-(2-Hydroxy-3,3,3-trifluoropropyl)-2-(2-nitro-1-imidazolyl)acetamide
DescriptionN-(2-Hydroxy-3,3,3-trifluoropropyl)-2-(2-nitro-1-imidazolyl)acetamide, also known as 2-(2-nitro-1H-imidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)ethanimidate, 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 a small amount of articles have been published on N-(2-Hydroxy-3,3,3-trifluoropropyl)-2-(2-nitro-1-imidazolyl)acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2-hydroxy-3,3,3-trifluoropropyl)-2-(2-nitro-1-imidazolyl)acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2-Hydroxy-3,3,3-trifluoropropyl)-2-(2-nitro-1-imidazolyl)acetamide 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
2-(2-Nitro-1H-imidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)ethanimidateHMDB
Chemical FormulaC8H9F3N4O4
Average Molecular Weight282.179
Monoisotopic Molecular Weight282.057589275
IUPAC Name2-(2-nitro-1H-imidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
Traditional Name2-(2-nitroimidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CAS Registry NumberNot Available
SMILES
OC(CNC(=O)CN1C=CN=C1[N+]([O-])=O)C(F)(F)F
InChI Identifier
InChI=1S/C8H9F3N4O4/c9-8(10,11)5(16)3-13-6(17)4-14-2-1-12-7(14)15(18)19/h1-2,5,16H,3-4H2,(H,13,17)
InChI KeyBTLNRJMECFTISR-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
  • Heteroaromatic compound
  • Imidazole
  • Carboxamide group
  • Fluorohydrin
  • Halohydrin
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxoazanium
  • Propargyl-type 1,3-dipolar organic compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organic salt
  • Organic nitrogen compound
  • Organic zwitterion
  • 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
Predicted Chromatographic Properties
Spectra
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 ID8057872
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9882197
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 ]