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
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 ]