Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-06-15 17:50:42 UTC
Update Date2023-02-21 17:30:05 UTC
HMDB IDHMDB0060606
Secondary Accession Numbers
  • HMDB60606
Metabolite Identification
Common NameHydralazine acetone hydrazone
DescriptionHydralazine acetone hydrazone is a metabolite of hydralazine. Hydralazine (apresoline) is a direct-acting smooth muscle relaxant used to treat hypertension by acting as a vasodilator primarily in arteries and arterioles. By relaxing vascular smooth muscle, vasodilators act to decrease peripheral resistance, thereby lowering blood pressure and decreasing afterload. (Wikipedia)
Structure
Data?1677000605
Synonyms
ValueSource
Hydralazine acetonideHMDB
Chemical FormulaC11H12N4
Average Molecular Weight200.2398
Monoisotopic Molecular Weight200.106196404
IUPAC Name1-[2-(propan-2-ylidene)hydrazin-1-yl]phthalazine
Traditional Name1-[2-(propan-2-ylidene)hydrazin-1-yl]phthalazine
CAS Registry Number56173-18-3
SMILES
CC(C)=NNC1=NN=CC2=C1C=CC=C2
InChI Identifier
InChI=1S/C11H12N4/c1-8(2)13-15-11-10-6-4-3-5-9(10)7-12-14-11/h3-7H,1-2H3,(H,14,15)
InChI KeyAKFJXINWDQGPHO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phthalazines. Phthalazines are compounds containing a phthalazine moiety, which consists of a benzene ring fused to a pyridazine, forming a 2,3-benzodiazine skeleton.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentPhthalazines
Alternative Parents
Substituents
  • Phthalazine
  • Imidolactam
  • Benzenoid
  • Pyridazine
  • Heteroaromatic compound
  • Azacycle
  • Hydrazone
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • 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
Water Solubility0.11 g/LALOGPS
logP2.12ALOGPS
logP1.61ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)12.42ChemAxon
pKa (Strongest Basic)4.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.17 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity62.4 m³·mol⁻¹ChemAxon
Polarizability21.69 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+141.59430932474
DeepCCS[M-H]-139.17130932474
DeepCCS[M-2H]-174.52330932474
DeepCCS[M+Na]+150.06230932474
AllCCS[M+H]+145.132859911
AllCCS[M+H-H2O]+141.032859911
AllCCS[M+NH4]+149.032859911
AllCCS[M+Na]+150.132859911
AllCCS[M-H]-148.032859911
AllCCS[M+Na-2H]-148.232859911
AllCCS[M+HCOO]-148.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hydralazine acetone hydrazoneCC(C)=NNC1=NN=CC2=C1C=CC=C22513.0Standard polar33892256
Hydralazine acetone hydrazoneCC(C)=NNC1=NN=CC2=C1C=CC=C21856.5Standard non polar33892256
Hydralazine acetone hydrazoneCC(C)=NNC1=NN=CC2=C1C=CC=C22016.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hydralazine acetone hydrazone,1TMS,isomer #1CC(C)=NN(C1=NN=CC2=CC=CC=C12)[Si](C)(C)C1867.7Semi standard non polar33892256
Hydralazine acetone hydrazone,1TMS,isomer #1CC(C)=NN(C1=NN=CC2=CC=CC=C12)[Si](C)(C)C1855.5Standard non polar33892256
Hydralazine acetone hydrazone,1TMS,isomer #1CC(C)=NN(C1=NN=CC2=CC=CC=C12)[Si](C)(C)C2848.4Standard polar33892256
Hydralazine acetone hydrazone,1TBDMS,isomer #1CC(C)=NN(C1=NN=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C2069.5Semi standard non polar33892256
Hydralazine acetone hydrazone,1TBDMS,isomer #1CC(C)=NN(C1=NN=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C2057.4Standard non polar33892256
Hydralazine acetone hydrazone,1TBDMS,isomer #1CC(C)=NN(C1=NN=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C2908.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hydralazine acetone hydrazone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0k96-3900000000-bdc2b1f25dc7fe4c560f2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydralazine acetone hydrazone 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 - Hydralazine acetone hydrazone 10V, Positive-QTOFsplash10-0pb9-0960000000-ac5ebdf3553e1c5d698f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydralazine acetone hydrazone 20V, Positive-QTOFsplash10-08fr-0910000000-6aa3fffc40cef20483852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydralazine acetone hydrazone 40V, Positive-QTOFsplash10-0a4i-2900000000-8cc9f6a211e442e72e512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydralazine acetone hydrazone 10V, Negative-QTOFsplash10-0002-0900000000-3773a740d0de4999d2fc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydralazine acetone hydrazone 20V, Negative-QTOFsplash10-0aba-0900000000-7870c15ae658fc79d54e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydralazine acetone hydrazone 40V, Negative-QTOFsplash10-0a4i-1900000000-75698158a2c8c8722f042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydralazine acetone hydrazone 10V, Positive-QTOFsplash10-0udi-0090000000-3fedaf27067b946e1ef52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydralazine acetone hydrazone 20V, Positive-QTOFsplash10-0udi-1390000000-ec57d4d3df71b0a1d7e62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydralazine acetone hydrazone 40V, Positive-QTOFsplash10-0zg3-9600000000-4d4fe9c9d98486a1248b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydralazine acetone hydrazone 10V, Negative-QTOFsplash10-0002-0900000000-56b61dcdf2f52aa7fe3b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydralazine acetone hydrazone 20V, Negative-QTOFsplash10-004i-0900000000-a4b475208afdf0b7af362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydralazine acetone hydrazone 40V, Negative-QTOFsplash10-004i-0900000000-ccc84e40c2b026a7adb02021-10-12Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
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 Compound41772
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 ReferencesNot Available