Terbutylazin-2-hydroxy (CHEM042566)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 09:58:25 UTC
Update Date2016-11-09 01:22:42 UTC
Accession NumberCHEM042566
Identification
Common NameTerbutylazin-2-hydroxy
ClassSmall Molecule
DescriptionA diamino-1,3,5-triazine that is 1,3,5-triazin-2-ol substituted by a tert-butylamino group at position 4 and an ethylamino group at position 6. It is a metabolite of the herbicide terbutylazine,
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H17N5O
Average Molecular Mass211.269 g/mol
Monoisotopic Mass211.143 g/mol
CAS Registry Number66753-07-9
IUPAC Name6-(tert-butylamino)-4-(ethylimino)-1,4-dihydro-1,3,5-triazin-2-ol
Traditional Name4-(tert-butylamino)-6-(ethylimino)-3H-1,3,5-triazin-2-ol
SMILESCCN=C1N=C(O)NC(NC(C)(C)C)=N1
InChI IdentifierInChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
InChI KeyOYTCZOJKXCTBHG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-aliphatic s-triazines. These are n-aliphatic amine derivatives of 1,3,5-triazines. 1,3,5-triazines are aromatic compounds having three nitrogen ring atoms at the 1-, 3-, and 5- positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub ClassAminotriazines
Direct ParentN-aliphatic s-triazines
Alternative Parents
Substituents
  • Secondary aliphatic/aromatic amine
  • Triazinone
  • N-aliphatic s-triazine
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Azacycle
  • Secondary amine
  • Hydrocarbon derivative
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.45 g/LALOGPS
logP0.98ALOGPS
logP0.73ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)6.31ChemAxon
pKa (Strongest Basic)5.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area81.37 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity57.71 m³·mol⁻¹ChemAxon
Polarizability23.09 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0690000000-01049a7493bc559bc503Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0900000000-af96ffa4201f15ad7cf6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p6-6900000000-2fa3a42f55841a7ac666Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2900000000-4c42240ab0fe76017926Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-9420000000-3b74da5c38021332d350Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007o-9200000000-6a40f3211955691e4a65Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID83471
PubChem Compound ID5151089
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24331056