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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-7980000000-db41d3258bdadc835a6bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-51d8a2bf0c67cc76e27cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0006-0090000000-b75b1d3a672546207322View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0006-0490000000-e6278ebfef32b01da284View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0910000000-a2f3c75f16c9a16ba186View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-2900000000-557b2e8b26259a26f940View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-00ku-7900000000-37dcdbd2583a9a91a680View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-01b9-9400000000-503114d691a60796fbf3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0006-0090000000-6881ca1dc4fd10dc932aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0006-0490000000-c1d87829955cdfd5f5dcView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0910000000-065ea0c374a05f91dc33View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-2900000000-ee1253fb4205ddf57751View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-00ku-7900000000-1fb53dbe42450c42aa9eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-01b9-9400000000-160719d46b93f3e6ab20View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-e45e494fe46b4b6b6018View in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-000i-2900000000-fd5ca9d36a082da8dca8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-000l-1950000000-79a18a1b53b3f83c8325View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-000i-0910000000-76298f32042641b8cbb1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-014i-9300000000-4d2ebf3725ec028c23aaView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-000i-2900000000-b1331d29f38b864f1eccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1490000000-be69e2287e91815903a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-1920000000-cbf38f10bb8f71ce100eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9600000000-37fc6d7341232a2350b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1690000000-e3165cd4db979602167dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9120000000-30980dbce2dd451a7af6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9700000000-c623ff7523dd9cde7266View in MoNA
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 ]