Showing metabocard for Cyanazine (BMDB0063632)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-11-08 19:40:02 UTC
Update Date2020-06-04 23:01:22 UTC
BMDB IDBMDB0063632
Secondary Accession Numbers
  • BMDB63632
Metabolite Identification
Common NameCyanazine
DescriptionCyananin belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Cyananin is considered to be a practically insoluble (in water) and relatively neutral molecule. Within the cell, cyananin is primarily located in the membrane (predicted from logP). Outside of the human body, cyananin can be found in potato. This makes cyananin a potential biomarker for the consumption of this food product.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-([4-Chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino)-2-methylpropanenitrileChEBI
2-[[4-Chloro-6-(ethylamino)-S-triazin-2-yl]amino]-2-methylpropionitrileChEBI
2-Chloro-4-(1-cyano-1-methylethylamino)-6-ethylamine-1,3,5-triazineChEBI
2-Chloro-4-(1-cyano-1-methylethylamino)-6-ethylamino-1,3,5-triazineChEBI
BladexChEBI
FortrolChEBI
2-Chloro-4-(1-cyano-1-methylethylamino)-6-ethylamino-S-triazineMeSH
Bladex 80WMeSH
Chemical FormulaC9H13ClN6
Average Molecular Weight240.693
Monoisotopic Molecular Weight240.089022153
IUPAC Name2-{[4-chloro-6-(ethylimino)-1,6-dihydro-1,3,5-triazin-2-yl]amino}-2-methylpropanenitrile
Traditional Namepayze
CAS Registry Number21725-46-2
SMILES
CCN=C1NC(NC(C)(C)C#N)=NC(Cl)=N1
InChI Identifier
InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)
InChI KeyMZZBPDKVEFVLFF-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
  • Amino-1,3,5-triazine
  • Chloro-s-triazine
  • Halo-s-triazine
  • Aminotriazine
  • Secondary aliphatic/aromatic amine
  • Aryl chloride
  • Aryl halide
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Azacycle
  • Nitrile
  • Carbonitrile
  • Secondary amine
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
StatusDetected and Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
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
logP1.29ALOGPS
logP1.14ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)8.93ChemAxon
pKa (Strongest Basic)3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area84.93 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity61.75 m³·mol⁻¹ChemAxon
Polarizability24.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ta-6980000000-4b8733d4472817ccad42View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-01ox-0090000000-8e03c608e4ecfaf90c13View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-0006-0090000000-6585794cbc4e543c9b8fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-03di-2590000000-1b39858946aacd149e6aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0jc1-7920000000-91acdf98c918dd96d9e7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-03di-0090000000-57d11e5613637c38c03dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0jc1-7920000000-99290c625657c9533c84View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-03di-0190000000-9f60c6ecd3fc6d946951View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-03di-5970000000-7141fe81147ff1a63c72View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0v5a-9500000000-e2336b781a7a957b816bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0gb9-9300000000-13a9aa91a7106cfda850View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0006-0090000000-a3de9283c64520eb53e2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0006-0090000000-1e78b34c1fd0a000adcdView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-0006-0090000000-073d815bfb9db5aeffadView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-0006-0090000000-a738ecc79bbaa09be430View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0v59-8910000000-cff2df92578552876df5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0uxr-9600000000-f88dd60d34c00e4ba488View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-03di-0090000000-81ecbd9903caeea91ff8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-03di-5980000000-fe5a8d18a929a2307e75View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-03di-0190000000-81f9ceb53cf7a047ca73View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0190000000-35f8bb8e2a252c70713bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0229-3960000000-40891c255a6257a699faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02tc-9500000000-970af82793125916dbe5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1920000000-d9833e00e48ea55b834aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dr-3390000000-fd6a4d009a0df25e5e11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0v0u-4900000000-b8b87e43799e4fdc1e2aView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0006-9730000000-6bb19a043467c779e47fView in MoNA
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100.40 MHz, CDCl3, experimental)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified<=0.00831 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0250604
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB097412
KNApSAcK IDNot Available
Chemspider ID28552
KEGG Compound IDC14299
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCyanazine
METLIN IDNot Available
PubChem Compound30773
PDB IDNot Available
ChEBI ID38069
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Tekel' J, Farkas P, Schultzova K, Kovacicova J, Szokolay A: Analysis of triazine herbicides residues in butter and pasteurized milk. Z Lebensm Unters Forsch. 1988 Apr;186(4):319-22. [PubMed:3381593 ]