Showing metabocard for terbuthylazine (BMDB0063618)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-10-03 16:33:55 UTC
Update Date2020-06-04 20:40:39 UTC
BMDB IDBMDB0063618
Secondary Accession Numbers
  • BMDB63618
Metabolite Identification
Common Nameterbuthylazine
Descriptionterbutylazine belongs to the class of organic compounds known as aminotriazines. These are organic compounds containing an amino group attached to a triazine ring. Based on a literature review a small amount of articles have been published on terbutylazine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TerbuthylazineChEBI
TerbutylethylazineChEBI
Click 500 SCMeSH
TerbythylazineMeSH
TerbutylazineMeSH
GardoprimMeSH
Chemical FormulaC9H16ClN5
Average Molecular Weight229.71
Monoisotopic Molecular Weight229.1094232
IUPAC NameN-tert-butyl-4-chloro-6-(ethylimino)-1,6-dihydro-1,3,5-triazin-2-amine
Traditional Nameterbuthylazine
CAS Registry Number5915-41-3
SMILES
CCN=C1NC(NC(C)(C)C)=NC(Cl)=N1
InChI Identifier
InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
InChI KeyFZXISNSWEXTPMF-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
  • Secondary amine
  • Azacycle
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Amine
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
StatusExpected but not 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
logP2.02ALOGPS
logP1.65ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.4ChemAxon
pKa (Strongest Basic)5.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area61.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity61.28 m³·mol⁻¹ChemAxon
Polarizability24.29 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, Positivesplash10-0nvr-6950000000-fbb4e40bf19fed84190cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0g02-9600000000-c213b535b0b2e0ca6465View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-0089-0690000000-e0923acbf960e62fd72cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-00dj-5900000000-78ddfb44167cb92d6198View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 55V, Positivesplash10-00di-0900000000-0698bb24a9ec7b63b2d7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0089-0890000000-5d594a565d0c417b06caView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-00di-1900000000-319231a0f667cc4154c9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-00dj-5900000000-c4191a4f92f2f46be995View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-00di-1900000000-494a645cf9423daa6934View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-00di-0900000000-baccc4c59bedcefc72daView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0uxs-9800000000-a78abb3f8464c4d33626View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-00dj-5900000000-2a110cd6e593bed652b1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0gi1-9800000000-d15da430851dad02d9d4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 25V, Positivesplash10-00e9-0940000000-91b38b1062acdbbc0c11View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0089-0890000000-60a091e2642434961a11View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-001i-0090000000-ede17486df5c097b5e65View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-00di-0900000000-da039a63a38dc8850465View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 55V, Positivesplash10-00di-0900000000-a1f60012c9a72c96c822View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0002-1900000000-c594c51bd532f9faad88View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0g02-9600000000-53cf2f7da56802ca7cdcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0490000000-c90fd6d15b7029034cb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0930000000-c16a40931120d947eac1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0h2g-9700000000-53db7531ad9b6effb01eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1920000000-451d18a1723640bb7513View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0umi-4390000000-d72f1b5255f39d33e76aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uml-4900000000-960855002697ac2cf9a6View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0258829
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID20848
KEGG Compound IDC18810
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTerbuthylazine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID30263
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available