Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:35:19 UTC
Update Date2021-09-26 23:16:01 UTC
HMDB IDHMDB0258830
Secondary Accession NumbersNone
Metabolite Identification
Common NameTerbutryn
DescriptionTerbutryn 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. Based on a literature review a small amount of articles have been published on Terbutryn. This compound has been identified in human blood as reported by (PMID: 31557052 ). Terbutryn is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Terbutryn is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
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 NumberNot Available
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
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+154.61730932474
DeepCCS[M-H]-152.25930932474
DeepCCS[M-2H]-186.85530932474
DeepCCS[M+Na]+161.66730932474
AllCCS[M+H]+153.432859911
AllCCS[M+H-H2O]+150.032859911
AllCCS[M+NH4]+156.532859911
AllCCS[M+Na]+157.432859911
AllCCS[M-H]-155.932859911
AllCCS[M+Na-2H]-156.732859911
AllCCS[M+HCOO]-157.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TerbutrynCCN=C1N=C(NC(C)(C)C)NC(SC)=N12694.8Standard polar33892256
TerbutrynCCN=C1N=C(NC(C)(C)C)NC(SC)=N11869.7Standard non polar33892256
TerbutrynCCN=C1N=C(NC(C)(C)C)NC(SC)=N11943.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Terbutryn,1TMS,isomer #1CCN=C1N=C(SC)[NH]C(N(C(C)(C)C)[Si](C)(C)C)=N11897.5Semi standard non polar33892256
Terbutryn,1TMS,isomer #1CCN=C1N=C(SC)[NH]C(N(C(C)(C)C)[Si](C)(C)C)=N12073.1Standard non polar33892256
Terbutryn,1TMS,isomer #1CCN=C1N=C(SC)[NH]C(N(C(C)(C)C)[Si](C)(C)C)=N12975.9Standard polar33892256
Terbutryn,1TMS,isomer #2CCN=C1N=C(NC(C)(C)C)N([Si](C)(C)C)C(SC)=N11989.2Semi standard non polar33892256
Terbutryn,1TMS,isomer #2CCN=C1N=C(NC(C)(C)C)N([Si](C)(C)C)C(SC)=N12028.1Standard non polar33892256
Terbutryn,1TMS,isomer #2CCN=C1N=C(NC(C)(C)C)N([Si](C)(C)C)C(SC)=N12958.1Standard polar33892256
Terbutryn,2TMS,isomer #1CCN=C1N=C(SC)N([Si](C)(C)C)C(N(C(C)(C)C)[Si](C)(C)C)=N12024.7Semi standard non polar33892256
Terbutryn,2TMS,isomer #1CCN=C1N=C(SC)N([Si](C)(C)C)C(N(C(C)(C)C)[Si](C)(C)C)=N12190.8Standard non polar33892256
Terbutryn,2TMS,isomer #1CCN=C1N=C(SC)N([Si](C)(C)C)C(N(C(C)(C)C)[Si](C)(C)C)=N12740.6Standard polar33892256
Terbutryn,1TBDMS,isomer #1CCN=C1N=C(SC)[NH]C(N(C(C)(C)C)[Si](C)(C)C(C)(C)C)=N12060.7Semi standard non polar33892256
Terbutryn,1TBDMS,isomer #1CCN=C1N=C(SC)[NH]C(N(C(C)(C)C)[Si](C)(C)C(C)(C)C)=N12311.2Standard non polar33892256
Terbutryn,1TBDMS,isomer #1CCN=C1N=C(SC)[NH]C(N(C(C)(C)C)[Si](C)(C)C(C)(C)C)=N13026.8Standard polar33892256
Terbutryn,1TBDMS,isomer #2CCN=C1N=C(NC(C)(C)C)N([Si](C)(C)C(C)(C)C)C(SC)=N12134.3Semi standard non polar33892256
Terbutryn,1TBDMS,isomer #2CCN=C1N=C(NC(C)(C)C)N([Si](C)(C)C(C)(C)C)C(SC)=N12286.6Standard non polar33892256
Terbutryn,1TBDMS,isomer #2CCN=C1N=C(NC(C)(C)C)N([Si](C)(C)C(C)(C)C)C(SC)=N13001.2Standard polar33892256
Terbutryn,2TBDMS,isomer #1CCN=C1N=C(SC)N([Si](C)(C)C(C)(C)C)C(N(C(C)(C)C)[Si](C)(C)C(C)(C)C)=N12366.3Semi standard non polar33892256
Terbutryn,2TBDMS,isomer #1CCN=C1N=C(SC)N([Si](C)(C)C(C)(C)C)C(N(C(C)(C)C)[Si](C)(C)C(C)(C)C)=N12654.8Standard non polar33892256
Terbutryn,2TBDMS,isomer #1CCN=C1N=C(SC)N([Si](C)(C)C(C)(C)C)C(N(C(C)(C)C)[Si](C)(C)C(C)(C)C)=N12842.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Terbutryn GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-7980000000-db41d3258bdadc835a6b2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Terbutryn GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Terbutryn LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-51d8a2bf0c67cc76e27c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Terbutryn LC-ESI-ITFT , positive-QTOFsplash10-0006-0090000000-b75b1d3a6725462073222017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Terbutryn LC-ESI-ITFT , positive-QTOFsplash10-0006-0490000000-e6278ebfef32b01da2842017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Terbutryn LC-ESI-ITFT , positive-QTOFsplash10-000i-0910000000-a2f3c75f16c9a16ba1862017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Terbutryn LC-ESI-ITFT , positive-QTOFsplash10-000i-2900000000-557b2e8b26259a26f9402017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Terbutryn LC-ESI-ITFT , positive-QTOFsplash10-00ku-7900000000-37dcdbd2583a9a91a6802017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Terbutryn LC-ESI-ITFT , positive-QTOFsplash10-01b9-9400000000-503114d691a60796fbf32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Terbutryn LC-ESI-ITFT , positive-QTOFsplash10-0006-0090000000-6881ca1dc4fd10dc932a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Terbutryn LC-ESI-ITFT , positive-QTOFsplash10-0006-0490000000-c1d87829955cdfd5f5dc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Terbutryn LC-ESI-ITFT , positive-QTOFsplash10-000i-0910000000-065ea0c374a05f91dc332017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Terbutryn LC-ESI-ITFT , positive-QTOFsplash10-000i-2900000000-ee1253fb4205ddf577512017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Terbutryn LC-ESI-ITFT , positive-QTOFsplash10-00ku-7900000000-1fb53dbe42450c42aa9e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Terbutryn LC-ESI-ITFT , positive-QTOFsplash10-01b9-9400000000-160719d46b93f3e6ab202017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Terbutryn LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-e45e494fe46b4b6b60182017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Terbutryn , positive-QTOFsplash10-000i-2900000000-fd5ca9d36a082da8dca82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Terbutryn LC-ESI-QFT , positive-QTOFsplash10-000l-1950000000-79a18a1b53b3f83c83252017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Terbutryn 45V, Positive-QTOFsplash10-000i-0910000000-76298f32042641b8cbb12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Terbutryn 90V, Positive-QTOFsplash10-014i-9300000000-4d2ebf3725ec028c23aa2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Terbutryn 60V, Positive-QTOFsplash10-000i-2900000000-b1331d29f38b864f1ecc2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terbutryn 10V, Positive-QTOFsplash10-0006-1490000000-be69e2287e91815903a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terbutryn 20V, Positive-QTOFsplash10-000l-1920000000-cbf38f10bb8f71ce100e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terbutryn 40V, Positive-QTOFsplash10-00di-9600000000-37fc6d7341232a2350b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terbutryn 10V, Negative-QTOFsplash10-0006-1690000000-e3165cd4db979602167d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terbutryn 20V, Negative-QTOFsplash10-0002-9120000000-30980dbce2dd451a7af62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terbutryn 40V, Negative-QTOFsplash10-00di-9700000000-c623ff7523dd9cde72662016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]