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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 20:10:49 UTC
Update Date2021-09-26 22:50:32 UTC
HMDB IDHMDB0243493
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2,4-Benzotriazin-3-amine 1-oxide
Description3-imino-3,4-dihydro-1λ⁵,2,4-benzotriazin-1-one belongs to the class of organic compounds known as aminotriazines. These are organic compounds containing an amino group attached to a triazine ring. Based on a literature review very few articles have been published on 3-imino-3,4-dihydro-1λ⁵,2,4-benzotriazin-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,4-benzotriazin-3-amine 1-oxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,4-Benzotriazin-3-amine 1-oxide 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
3-Amino-1,2,4-benzotriazine-1-oxideMeSH
Chemical FormulaC7H6N4O
Average Molecular Weight162.152
Monoisotopic Molecular Weight162.054160829
IUPAC Name3-amino-1,2,4-benzotriazin-1-ium-1-olate
Traditional Name3-amino-1,2,4-benzotriazin-1-ium-1-olate
CAS Registry NumberNot Available
SMILES
NC1=NC2=CC=CC=C2[N+]([O-])=N1
InChI Identifier
InChI=1S/C7H6N4O/c8-7-9-5-3-1-2-4-6(5)11(12)10-7/h1-4H,(H2,8,9,10)
InChI KeyBBRWGJRKAHEZBG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminotriazines. These are organic compounds containing an amino group attached to a triazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub ClassAminotriazines
Direct ParentAminotriazines
Alternative Parents
Substituents
  • Aminotriazine
  • 1,2,4-triazine
  • Benzenoid
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP0.28ALOGPS
logP0.78ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)13.26ChemAxon
pKa (Strongest Basic)5.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area78.74 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity54.47 m³·mol⁻¹ChemAxon
Polarizability15.13 ųChemAxon
Number of Rings2ChemAxon
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]+138.03430932474
DeepCCS[M-H]-134.80330932474
DeepCCS[M-2H]-171.11330932474
DeepCCS[M+Na]+146.3330932474
AllCCS[M+H]+135.132859911
AllCCS[M+H-H2O]+130.532859911
AllCCS[M+NH4]+139.432859911
AllCCS[M+Na]+140.632859911
AllCCS[M-H]-131.232859911
AllCCS[M+Na-2H]-131.832859911
AllCCS[M+HCOO]-132.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2,4-Benzotriazin-3-amine 1-oxideNC1=NC2=CC=CC=C2[N+]([O-])=N12776.3Standard polar33892256
1,2,4-Benzotriazin-3-amine 1-oxideNC1=NC2=CC=CC=C2[N+]([O-])=N11745.6Standard non polar33892256
1,2,4-Benzotriazin-3-amine 1-oxideNC1=NC2=CC=CC=C2[N+]([O-])=N11961.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,2,4-Benzotriazin-3-amine 1-oxide,1TMS,isomer #1C[Si](C)(C)NC1=NC2=CC=CC=C2[N+]([O-])=N11843.1Semi standard non polar33892256
1,2,4-Benzotriazin-3-amine 1-oxide,1TMS,isomer #1C[Si](C)(C)NC1=NC2=CC=CC=C2[N+]([O-])=N11700.6Standard non polar33892256
1,2,4-Benzotriazin-3-amine 1-oxide,1TMS,isomer #1C[Si](C)(C)NC1=NC2=CC=CC=C2[N+]([O-])=N12612.2Standard polar33892256
1,2,4-Benzotriazin-3-amine 1-oxide,2TMS,isomer #1C[Si](C)(C)N(C1=NC2=CC=CC=C2[N+]([O-])=N1)[Si](C)(C)C1825.9Semi standard non polar33892256
1,2,4-Benzotriazin-3-amine 1-oxide,2TMS,isomer #1C[Si](C)(C)N(C1=NC2=CC=CC=C2[N+]([O-])=N1)[Si](C)(C)C1922.0Standard non polar33892256
1,2,4-Benzotriazin-3-amine 1-oxide,2TMS,isomer #1C[Si](C)(C)N(C1=NC2=CC=CC=C2[N+]([O-])=N1)[Si](C)(C)C2398.3Standard polar33892256
1,2,4-Benzotriazin-3-amine 1-oxide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC2=CC=CC=C2[N+]([O-])=N12043.9Semi standard non polar33892256
1,2,4-Benzotriazin-3-amine 1-oxide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC2=CC=CC=C2[N+]([O-])=N11876.9Standard non polar33892256
1,2,4-Benzotriazin-3-amine 1-oxide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC2=CC=CC=C2[N+]([O-])=N12695.5Standard polar33892256
1,2,4-Benzotriazin-3-amine 1-oxide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC2=CC=CC=C2[N+]([O-])=N1)[Si](C)(C)C(C)(C)C2298.0Semi standard non polar33892256
1,2,4-Benzotriazin-3-amine 1-oxide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC2=CC=CC=C2[N+]([O-])=N1)[Si](C)(C)C(C)(C)C2315.7Standard non polar33892256
1,2,4-Benzotriazin-3-amine 1-oxide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC2=CC=CC=C2[N+]([O-])=N1)[Si](C)(C)C(C)(C)C2488.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,4-Benzotriazin-3-amine 1-oxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-0900000000-283b6b1fd2a498924b472021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,4-Benzotriazin-3-amine 1-oxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID71783
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]