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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:42:22 UTC
Update Date2022-03-07 02:57:12 UTC
HMDB IDHMDB0041845
Secondary Accession Numbers
  • HMDB41845
Metabolite Identification
Common NameCadralazine
DescriptionCadralazine, also known as cadral, belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. Based on a literature review very few articles have been published on Cadralazine.
Structure
Data?1563863708
Synonyms
ValueSource
CadralKegg
Chemical FormulaC12H21N5O3
Average Molecular Weight283.3268
Monoisotopic Molecular Weight283.164439563
IUPAC NameN-{6-[ethyl(2-hydroxypropyl)amino]pyridazin-3-yl}ethoxycarbohydrazonic acid
Traditional Namecadral
CAS Registry Number64241-34-5
SMILES
CCOC(O)=NNC1=NN=C(C=C1)N(CC)CC(C)O
InChI Identifier
InChI=1S/C12H21N5O3/c1-4-17(8-9(3)18)11-7-6-10(13-15-11)14-16-12(19)20-5-2/h6-7,9,18H,4-5,8H2,1-3H3,(H,13,14)(H,16,19)
InChI KeyQLTVVOATEHFXLT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylarylamines
Alternative Parents
Substituents
  • Dialkylarylamine
  • Aminopyridazine
  • Pyridazine
  • Imidolactam
  • Heteroaromatic compound
  • Secondary alcohol
  • Carbonic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility1.05 g/LALOGPS
logP1.68ALOGPS
logP2.02ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)5.5ChemAxon
pKa (Strongest Basic)2.08ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.1 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity79.53 m³·mol⁻¹ChemAxon
Polarizability30.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+167.38631661259
DarkChem[M-H]-167.99231661259
DeepCCS[M+H]+167.6230932474
DeepCCS[M-H]-165.26230932474
DeepCCS[M-2H]-198.14830932474
DeepCCS[M+Na]+173.71430932474
AllCCS[M+H]+168.332859911
AllCCS[M+H-H2O]+165.132859911
AllCCS[M+NH4]+171.232859911
AllCCS[M+Na]+172.032859911
AllCCS[M-H]-168.532859911
AllCCS[M+Na-2H]-169.032859911
AllCCS[M+HCOO]-169.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CadralazineCCOC(O)=NNC1=NN=C(C=C1)N(CC)CC(C)O2768.7Standard polar33892256
CadralazineCCOC(O)=NNC1=NN=C(C=C1)N(CC)CC(C)O2456.2Standard non polar33892256
CadralazineCCOC(O)=NNC1=NN=C(C=C1)N(CC)CC(C)O2659.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cadralazine,1TMS,isomer #1CCOC(=NNC1=CC=C(N(CC)CC(C)O)N=N1)O[Si](C)(C)C2452.1Semi standard non polar33892256
Cadralazine,1TMS,isomer #2CCOC(O)=NNC1=CC=C(N(CC)CC(C)O[Si](C)(C)C)N=N12541.1Semi standard non polar33892256
Cadralazine,1TMS,isomer #3CCOC(O)=NN(C1=CC=C(N(CC)CC(C)O)N=N1)[Si](C)(C)C2462.3Semi standard non polar33892256
Cadralazine,2TMS,isomer #1CCOC(=NNC1=CC=C(N(CC)CC(C)O[Si](C)(C)C)N=N1)O[Si](C)(C)C2438.7Semi standard non polar33892256
Cadralazine,2TMS,isomer #2CCOC(=NN(C1=CC=C(N(CC)CC(C)O)N=N1)[Si](C)(C)C)O[Si](C)(C)C2412.3Semi standard non polar33892256
Cadralazine,2TMS,isomer #3CCOC(O)=NN(C1=CC=C(N(CC)CC(C)O[Si](C)(C)C)N=N1)[Si](C)(C)C2451.2Semi standard non polar33892256
Cadralazine,3TMS,isomer #1CCOC(=NN(C1=CC=C(N(CC)CC(C)O[Si](C)(C)C)N=N1)[Si](C)(C)C)O[Si](C)(C)C2463.0Semi standard non polar33892256
Cadralazine,3TMS,isomer #1CCOC(=NN(C1=CC=C(N(CC)CC(C)O[Si](C)(C)C)N=N1)[Si](C)(C)C)O[Si](C)(C)C2234.3Standard non polar33892256
Cadralazine,1TBDMS,isomer #1CCOC(=NNC1=CC=C(N(CC)CC(C)O)N=N1)O[Si](C)(C)C(C)(C)C2622.0Semi standard non polar33892256
Cadralazine,1TBDMS,isomer #2CCOC(O)=NNC1=CC=C(N(CC)CC(C)O[Si](C)(C)C(C)(C)C)N=N12719.7Semi standard non polar33892256
Cadralazine,1TBDMS,isomer #3CCOC(O)=NN(C1=CC=C(N(CC)CC(C)O)N=N1)[Si](C)(C)C(C)(C)C2629.4Semi standard non polar33892256
Cadralazine,2TBDMS,isomer #1CCOC(=NNC1=CC=C(N(CC)CC(C)O[Si](C)(C)C(C)(C)C)N=N1)O[Si](C)(C)C(C)(C)C2758.6Semi standard non polar33892256
Cadralazine,2TBDMS,isomer #2CCOC(=NN(C1=CC=C(N(CC)CC(C)O)N=N1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2758.1Semi standard non polar33892256
Cadralazine,2TBDMS,isomer #3CCOC(O)=NN(C1=CC=C(N(CC)CC(C)O[Si](C)(C)C(C)(C)C)N=N1)[Si](C)(C)C(C)(C)C2776.0Semi standard non polar33892256
Cadralazine,3TBDMS,isomer #1CCOC(=NN(C1=CC=C(N(CC)CC(C)O[Si](C)(C)C(C)(C)C)N=N1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2928.9Semi standard non polar33892256
Cadralazine,3TBDMS,isomer #1CCOC(=NN(C1=CC=C(N(CC)CC(C)O[Si](C)(C)C(C)(C)C)N=N1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2769.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cadralazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-01bi-2290000000-abdbcb5e600780f414972017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cadralazine GC-MS (2 TMS) - 70eV, Positivesplash10-03di-9326800000-38365fe312671fdefd9d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cadralazine 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 - Cadralazine 10V, Positive-QTOFsplash10-05o9-1190000000-14900803234098efecac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cadralazine 20V, Positive-QTOFsplash10-00m3-1590000000-4737ffc249d4e94348e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cadralazine 40V, Positive-QTOFsplash10-0a4s-6950000000-486c9750522f28a6813a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cadralazine 10V, Negative-QTOFsplash10-000i-2390000000-d611c4d79a0874ce50bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cadralazine 20V, Negative-QTOFsplash10-0a70-2790000000-faa68446cc28399f8ca92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cadralazine 40V, Negative-QTOFsplash10-0pdr-2920000000-87c30a0c16abab1285cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cadralazine 10V, Positive-QTOFsplash10-001i-0090000000-8d3d9d04efd8a1fcf79f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cadralazine 20V, Positive-QTOFsplash10-001r-0090000000-2f687b0265c4a4574b132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cadralazine 40V, Positive-QTOFsplash10-000i-0910000000-712f95676f6596d8272c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cadralazine 10V, Negative-QTOFsplash10-001i-0090000000-7b5ddd2d31012e588cc52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cadralazine 20V, Negative-QTOFsplash10-01ox-9420000000-519b38c3cd9ae9b3215a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cadralazine 40V, Negative-QTOFsplash10-0a59-0910000000-18ec8e6d32d5bb61e0cb2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB13452
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2420
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCadralazine
METLIN IDNot Available
PubChem Compound2515
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