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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:34:08 UTC
Update Date2021-09-26 23:06:21 UTC
HMDB IDHMDB0253241
Secondary Accession NumbersNone
Metabolite Identification
Common NameHydrazoic acid
Description This compound has been identified in human blood as reported by (PMID: 31557052 ). Hydrazoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hydrazoic acid 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
[NNNH]ChEBI
Hydrazoic acidChEBI
N3HChEBI
Triazoic acidChEBI
HydrazoateGenerator
TriazoateGenerator
Chemical FormulaHN3
Average Molecular Weight43.029
Monoisotopic Molecular Weight43.017047044
IUPAC Name2lambda5-triaz-1-en-2-yne
Traditional Name2lambda5-triaz-1-en-2-yne
CAS Registry NumberNot Available
SMILES
N=[N+]=[N-]
InChI Identifier
InChI=1S/HN3/c1-3-2/h1H
InChI KeyJUINSXZKUKVTMD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as other non-metal nitrides. These are inorganic compounds of nitrogen where nitrogen has a formal oxidation state of -3, and the heaviest atom bonded to it belongs to the class of 'other non-metals'.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal organides
Sub ClassOther non-metal nitrides
Direct ParentOther non-metal nitrides
Alternative Parents
Substituents
  • Other non-metal nitride
  • Inorganic azide
  • Inorganic nitride
Molecular FrameworkNot Available
External Descriptors
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
logP0.078ChemAxon
pKa (Strongest Acidic)5.09ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area40.92 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity8.72 m³·mol⁻¹ChemAxon
Polarizability3.01 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]+110.9430932474
DeepCCS[M-H]-109.09930932474
DeepCCS[M-2H]-144.46430932474
DeepCCS[M+Na]+118.63630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hydrazoic acidN=[N+]=[N-]1240.8Standard polar33892256
Hydrazoic acidN=[N+]=[N-]415.7Standard non polar33892256
Hydrazoic acidN=[N+]=[N-]496.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hydrazoic acid,1TMS,isomer #1C[Si](C)(C)N=[N+]=[N-]773.0Semi standard non polar33892256
Hydrazoic acid,1TMS,isomer #1C[Si](C)(C)N=[N+]=[N-]863.5Standard non polar33892256
Hydrazoic acid,1TMS,isomer #1C[Si](C)(C)N=[N+]=[N-]1338.0Standard polar33892256
Hydrazoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=[N+]=[N-]1062.9Semi standard non polar33892256
Hydrazoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=[N+]=[N-]1157.7Standard non polar33892256
Hydrazoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=[N+]=[N-]1440.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hydrazoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-bc8c13156229f26362862021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydrazoic acid 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 - Hydrazoic acid 10V, Positive-QTOFsplash10-0006-9000000000-e39c59d683bd625b73aa2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrazoic acid 20V, Positive-QTOFsplash10-0006-9000000000-e39c59d683bd625b73aa2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrazoic acid 40V, Positive-QTOFsplash10-0006-9000000000-e39c59d683bd625b73aa2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrazoic acid 10V, Negative-QTOFsplash10-0006-9000000000-9f067236498b37b02af22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrazoic acid 20V, Negative-QTOFsplash10-0006-9000000000-9f067236498b37b02af22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrazoic acid 40V, Negative-QTOFsplash10-0006-9000000000-9f067236498b37b02af22019-02-23Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24530
PDB IDNot Available
ChEBI ID29449
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 ]