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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-12 00:33:22 UTC
Update Date2021-09-26 23:18:27 UTC
HMDB IDHMDB0260362
Secondary Accession NumbersNone
Metabolite Identification
Common NameNav1.7 blocker 24
Description2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-{[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl}ethanimidic acid belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. Based on a literature review very few articles have been published on 2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-{[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl}ethanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nav1.7 blocker 24 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nav1.7 blocker 24 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-[3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-{[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl}ethanimidateGenerator
Chemical FormulaC20H16Cl2F3N3O3
Average Molecular Weight474.26
Monoisotopic Molecular Weight473.0520813
IUPAC Name2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-{[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl}acetamide
Traditional Name2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-{[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl}acetamide
CAS Registry NumberNot Available
SMILES
CC1=C(CC(=O)NCC2=CN=C(OCC(F)(F)F)C=C2)C(=NO1)C1=C(Cl)C=CC=C1Cl
InChI Identifier
InChI=1S/C20H16Cl2F3N3O3/c1-11-13(19(28-31-11)18-14(21)3-2-4-15(18)22)7-16(29)26-8-12-5-6-17(27-9-12)30-10-20(23,24)25/h2-6,9H,7-8,10H2,1H3,(H,26,29)
InChI KeySOEIDCOJJGHLKZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
Alternative Parents
Substituents
  • 1,3-dichlorobenzene
  • Alkyl aryl ether
  • Aryl chloride
  • Aryl halide
  • Pyridine
  • Azole
  • Heteroaromatic compound
  • Isoxazole
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Ether
  • Organic nitrogen compound
  • Organohalogen compound
  • Organochloride
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Alkyl halide
  • Alkyl fluoride
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not 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
logP4.81ALOGPS
logP4.73ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)13.53ChemAxon
pKa (Strongest Basic)2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area77.25 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity109.73 m³·mol⁻¹ChemAxon
Polarizability41.91 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+201.71932859911
AllCCS[M+H-H2O]+199.49332859911
AllCCS[M+Na]+204.34132859911
AllCCS[M+NH4]+203.75932859911
AllCCS[M-H]-193.30932859911
AllCCS[M+Na-2H]-193.10232859911
AllCCS[M+HCOO]-193.03132859911
DeepCCS[M+H]+195.08230932474
DeepCCS[M-H]-192.72430932474
DeepCCS[M-2H]-226.13430932474
DeepCCS[M+Na]+201.23430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Nav1.7 blocker 24CC1=C(CC(=O)NCC2=CN=C(OCC(F)(F)F)C=C2)C(=NO1)C1=C(Cl)C=CC=C1Cl3911.3Standard polar33892256
Nav1.7 blocker 24CC1=C(CC(=O)NCC2=CN=C(OCC(F)(F)F)C=C2)C(=NO1)C1=C(Cl)C=CC=C1Cl3101.0Standard non polar33892256
Nav1.7 blocker 24CC1=C(CC(=O)NCC2=CN=C(OCC(F)(F)F)C=C2)C(=NO1)C1=C(Cl)C=CC=C1Cl2970.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Nav1.7 blocker 24,1TMS,isomer #1CC1=C(CC(=O)N(CC2=CC=C(OCC(F)(F)F)N=C2)[Si](C)(C)C)C(C2=C(Cl)C=CC=C2Cl)=NO13022.0Semi standard non polar33892256
Nav1.7 blocker 24,1TMS,isomer #1CC1=C(CC(=O)N(CC2=CC=C(OCC(F)(F)F)N=C2)[Si](C)(C)C)C(C2=C(Cl)C=CC=C2Cl)=NO13032.3Standard non polar33892256
Nav1.7 blocker 24,1TMS,isomer #1CC1=C(CC(=O)N(CC2=CC=C(OCC(F)(F)F)N=C2)[Si](C)(C)C)C(C2=C(Cl)C=CC=C2Cl)=NO13809.4Standard polar33892256
Nav1.7 blocker 24,1TBDMS,isomer #1CC1=C(CC(=O)N(CC2=CC=C(OCC(F)(F)F)N=C2)[Si](C)(C)C(C)(C)C)C(C2=C(Cl)C=CC=C2Cl)=NO13190.3Semi standard non polar33892256
Nav1.7 blocker 24,1TBDMS,isomer #1CC1=C(CC(=O)N(CC2=CC=C(OCC(F)(F)F)N=C2)[Si](C)(C)C(C)(C)C)C(C2=C(Cl)C=CC=C2Cl)=NO13229.1Standard non polar33892256
Nav1.7 blocker 24,1TBDMS,isomer #1CC1=C(CC(=O)N(CC2=CC=C(OCC(F)(F)F)N=C2)[Si](C)(C)C(C)(C)C)C(C2=C(Cl)C=CC=C2Cl)=NO13846.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nav1.7 blocker 24 GC-MS (Non-derivatized) - 70eV, Positivesplash10-05n3-5790100000-1c9ec02a4bc09acf1d732021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nav1.7 blocker 24 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID26607093
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53307604
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 ]