Milk Composition Database: Showing metabocard for Terbutryn (BMDB0063635)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-11-08 19:40:17 UTC

Update Date

2020-06-04 23:01:17 UTC

MCDB ID

BMDB0063635

Secondary Accession Numbers

BMDB63635

Metabolite Identification

Common Name

Terbutryn

Description

Terbutryn 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

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Tert-butylamino)-4-(ethylamino)-6-(methylthio)-S-triazine	ChEBI
2-(Tert-butylamino)-4-(ethylamino)-6-(methylthio)triazine	ChEBI
2-T-BUTYLAMINO-4-ethylamino-6-methylthio-S-triazine	ChEBI
2-Tert-butylamino-4-ethylamino-6-methylthio-[1,3,5]triazine	ChEBI
N-(1,1-Dimethylethyl)-n'-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine	ChEBI
N-(Tert-butyl)-n'-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine	ChEBI
N(2)-Tert-butyl-N(4)-ethyl-6-methylthio-1,3,5-triazine-2,4-diamine	ChEBI
Terbutryne	ChEBI
Terbutrin	MeSH
2-ethylamino-6-methylthio-4-Tert-butylamino-1,3, 5-triazine	MeSH
Clarosan	MeSH

Chemical Formula

C₁₀H₁₉N₅S

Average Molecular Weight

241.356

Monoisotopic Molecular Weight

241.136116323

IUPAC Name

N2-tert-butyl-N4-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine

Traditional Name

shortstop

CAS Registry Number

886-50-0

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 Key

IROINLKCQGIITA-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

1,3,5-triazines

Direct Parent

Methylthio-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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

diamino-1,3,5-triazine (CHEBI:44156 )
methylthio-1,3,5-triazine (CHEBI:44156 )
Triazine herbicides (C18811 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.57	ALOGPS
logP	2.88	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	14.31	ChemAxon
pKa (Strongest Basic)	5.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.73 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	74.06 m³·mol⁻¹	ChemAxon
Polarizability	27.19 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-7980000000-db41d3258bdadc835a6b	2021-09-23	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0900000000-51d8a2bf0c67cc76e27c	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0006-0090000000-b75b1d3a672546207322	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0006-0490000000-e6278ebfef32b01da284	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0910000000-a2f3c75f16c9a16ba186	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-2900000000-557b2e8b26259a26f940	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-00ku-7900000000-37dcdbd2583a9a91a680	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-01b9-9400000000-503114d691a60796fbf3	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0006-0090000000-6881ca1dc4fd10dc932a	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0006-0490000000-c1d87829955cdfd5f5dc	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0910000000-065ea0c374a05f91dc33	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-2900000000-ee1253fb4205ddf57751	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-00ku-7900000000-1fb53dbe42450c42aa9e	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-01b9-9400000000-160719d46b93f3e6ab20	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0900000000-e45e494fe46b4b6b6018	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-000i-2900000000-fd5ca9d36a082da8dca8	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-000l-1950000000-79a18a1b53b3f83c8325	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-000i-0910000000-76298f32042641b8cbb1	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-014i-9300000000-4d2ebf3725ec028c23aa	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-000i-2900000000-b1331d29f38b864f1ecc	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1490000000-be69e2287e91815903a2	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000l-1920000000-cbf38f10bb8f71ce100e	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9600000000-37fc6d7341232a2350b3	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1690000000-e3165cd4db979602167d	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9120000000-30980dbce2dd451a7af6	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9700000000-c623ff7523dd9cde7266	2016-08-03	View Spectrum

Concentrations

Status	Value		Reference	Details
Detected and Quantified	<=0.0083 uM		PMID: 3381593	details

External Links

HMDB ID

HMDB0258830

DrugBank ID

DB08215

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

12874

KEGG Compound ID

C18811

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

44156

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Terbutryn (BMDB0063635)

Structure for BMDB0063635 (Terbutryn)