Showing metabocard for Terbutryn (BMDB0063635)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-11-08 19:40:17 UTC
Update Date2020-06-04 23:01:17 UTC
BMDB IDBMDB0063635
Secondary Accession Numbers
  • BMDB63635
Metabolite Identification
Common NameTerbutryn
DescriptionTerbutryn is a methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by a tert-butylamino and an ethylamino group at positions 2 and 4 respectively. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a methylthio-1,3,5-triazine and a diamino-1,3,5-triazine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(Tert-butylamino)-4-(ethylamino)-6-(methylthio)-S-triazineChEBI
2-(Tert-butylamino)-4-(ethylamino)-6-(methylthio)triazineChEBI
2-T-BUTYLAMINO-4-ethylamino-6-methylthio-S-triazineChEBI
2-Tert-butylamino-4-ethylamino-6-methylthio-[1,3,5]triazineChEBI
N-(1,1-Dimethylethyl)-n'-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamineChEBI
N-(Tert-butyl)-n'-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamineChEBI
N(2)-Tert-butyl-N(4)-ethyl-6-methylthio-1,3,5-triazine-2,4-diamineChEBI
TerbutryneChEBI
TerbutrinMeSH
2-ethylamino-6-methylthio-4-Tert-butylamino-1,3, 5-triazineMeSH
ClarosanMeSH
Chemical FormulaC10H19N5S
Average Molecular Weight241.356
Monoisotopic Molecular Weight241.136116323
IUPAC NameN2-tert-butyl-N4-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine
Traditional Nameshortstop
CAS Registry Number886-50-0
SMILES
CCN=C1N=C(NC(C)(C)C)NC(SC)=N1
InChI Identifier
InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
InChI KeyIROINLKCQGIITA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as methylthio-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a methylthio group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub Class1,3,5-triazines
Direct ParentMethylthio-s-triazines
Alternative Parents
Substituents
  • Methylthio-s-triazine
  • 2,4-diamine-s-triazine
  • Alkyl-2-thio-s-triazine
  • Aryl thioether
  • Amino-1,3,5-triazine
  • Aminotriazine
  • Secondary aliphatic/aromatic amine
  • Alkylarylthioether
  • N-aliphatic s-triazine
  • Heteroaromatic compound
  • Azacycle
  • Sulfenyl compound
  • Thioether
  • Secondary amine
  • Amine
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • 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
logP1.57ALOGPS
logP2.88ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)14.31ChemAxon
pKa (Strongest Basic)5.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.73 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity74.06 m³·mol⁻¹ChemAxon
Polarizability27.19 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<=0.0083 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0258830
DrugBank IDDB08215
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID12874
KEGG Compound IDC18811
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID44156
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 ]