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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:36:06 UTC
Update Date2021-09-26 23:13:00 UTC
HMDB IDHMDB0256963
Secondary Accession NumbersNone
Metabolite Identification
Common NamePyridazine-3,6-diol
DescriptionMaleic hydrazide belongs to the class of organic compounds known as pyridazinones. Pyridazinones are compounds containing a pyridazine ring which bears a ketone. Based on a literature review a significant number of articles have been published on Maleic hydrazide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyridazine-3,6-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyridazine-3,6-diol 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
Maleic acid hydrazideMeSH
Acid hydrazide, maleicMeSH
Hydrazide, maleicMeSH
Hydrazide, maleic acidMeSH
Chemical FormulaC4H4N2O2
Average Molecular Weight112.0868
Monoisotopic Molecular Weight112.027277382
IUPAC Name1,2,3,6-tetrahydropyridazine-3,6-dione
Traditional Namestuntman
CAS Registry NumberNot Available
SMILES
O=C1NNC(=O)C=C1
InChI Identifier
InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)
InChI KeyBGRDGMRNKXEXQD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridazinones. Pyridazinones are compounds containing a pyridazine ring which bears a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyridazines and derivatives
Direct ParentPyridazinones
Alternative Parents
Substituents
  • Pyridazinone
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
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
logP-1.4ALOGPS
logP-1.2ChemAxon
logS-0.81ALOGPS
pKa (Strongest Acidic)10.38ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.2 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.65 m³·mol⁻¹ChemAxon
Polarizability9.34 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]+121.10730932474
DeepCCS[M-H]-118.0230932474
DeepCCS[M-2H]-154.76530932474
DeepCCS[M+Na]+129.6930932474
AllCCS[M+H]+122.832859911
AllCCS[M+H-H2O]+117.832859911
AllCCS[M+NH4]+127.532859911
AllCCS[M+Na]+128.932859911
AllCCS[M-H]-118.632859911
AllCCS[M+Na-2H]-121.132859911
AllCCS[M+HCOO]-123.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pyridazine-3,6-diolO=C1NNC(=O)C=C12170.3Standard polar33892256
Pyridazine-3,6-diolO=C1NNC(=O)C=C11248.7Standard non polar33892256
Pyridazine-3,6-diolO=C1NNC(=O)C=C11385.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pyridazine-3,6-diol,1TMS,isomer #1C[Si](C)(C)N1[NH]C(=O)C=CC1=O1407.1Semi standard non polar33892256
Pyridazine-3,6-diol,1TMS,isomer #1C[Si](C)(C)N1[NH]C(=O)C=CC1=O1433.0Standard non polar33892256
Pyridazine-3,6-diol,1TMS,isomer #1C[Si](C)(C)N1[NH]C(=O)C=CC1=O1946.0Standard polar33892256
Pyridazine-3,6-diol,2TMS,isomer #1C[Si](C)(C)N1C(=O)C=CC(=O)N1[Si](C)(C)C1590.8Semi standard non polar33892256
Pyridazine-3,6-diol,2TMS,isomer #1C[Si](C)(C)N1C(=O)C=CC(=O)N1[Si](C)(C)C1660.7Standard non polar33892256
Pyridazine-3,6-diol,2TMS,isomer #1C[Si](C)(C)N1C(=O)C=CC(=O)N1[Si](C)(C)C1793.4Standard polar33892256
Pyridazine-3,6-diol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1[NH]C(=O)C=CC1=O1642.0Semi standard non polar33892256
Pyridazine-3,6-diol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1[NH]C(=O)C=CC1=O1692.4Standard non polar33892256
Pyridazine-3,6-diol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1[NH]C(=O)C=CC1=O2014.5Standard polar33892256
Pyridazine-3,6-diol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)C=CC(=O)N1[Si](C)(C)C(C)(C)C1951.8Semi standard non polar33892256
Pyridazine-3,6-diol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)C=CC(=O)N1[Si](C)(C)C(C)(C)C2117.1Standard non polar33892256
Pyridazine-3,6-diol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)C=CC(=O)N1[Si](C)(C)C(C)(C)C1918.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pyridazine-3,6-diol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9500000000-f5330323db43f9bb6ad22021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyridazine-3,6-diol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-03e9-9400000000-5660402a90273ab567b02014-10-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyridazine-3,6-diol 10V, Positive-QTOFsplash10-03di-0900000000-404b6cd62e19c5a04c102016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyridazine-3,6-diol 20V, Positive-QTOFsplash10-03di-4900000000-38a7721dc374a821eb532016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyridazine-3,6-diol 40V, Positive-QTOFsplash10-01tc-9100000000-81dcd3af33e231125c4a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyridazine-3,6-diol 10V, Negative-QTOFsplash10-01ox-9400000000-34632b70bc6d26797f6f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyridazine-3,6-diol 20V, Negative-QTOFsplash10-0006-9200000000-319866a718598df7f88d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyridazine-3,6-diol 40V, Negative-QTOFsplash10-000x-9000000000-4b04b8bb9129d8150deb2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart 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 ID20632
KEGG Compound IDC18474
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMaleic hydrazide
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1185361
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 ]