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Record Information
Version3.6
Creation Date2013-06-15 17:50:42 UTC
Update Date2016-02-11 08:09:12 UTC
HMDB IDHMDB60606
Secondary Accession NumbersNone
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
Thumb
SynonymsNot Available
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 KeyInChIKey=AKFJXINWDQGPHO-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phthalazines. These 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
ClassNaphthyridines
Sub ClassPhthalazines
Direct ParentPhthalazines
Alternative Parents
Substituents
  • Phthalazine
  • Aminopyridazine
  • Imidolactam
  • Benzenoid
  • Pyridazine
  • Heteroaromatic compound
  • Hydrazone
  • Azacycle
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.11 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity62.4 m3·mol-1ChemAxon
Polarizability21.69 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00863
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB60606
Metagene LinkHMDB60606
METLIN IDNot Available
PubChem Compound41772
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available