Milk Composition Database: Showing metabocard for Prometryn (BMDB0063633)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-11-08 19:40:07 UTC

Update Date

2020-06-04 23:01:12 UTC

MCDB ID

BMDB0063633

Secondary Accession Numbers

BMDB63633

Metabolite Identification

Common Name

Prometryn

Description

Prometryn is a diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methylsulfanediyl group at position 6. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a diamino-1,3,5-triazine and a methylthio-1,3,5-triazine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Methylthio)-4,6-bis(isopropylamino)-S-triazine	ChEBI
N,N'-bis(1-methylethyl)-6-methylthio-1,3,5-triazine-2,4-diamine	ChEBI
N,N'-diisopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine	ChEBI
Prometryne	ChEBI
Gesaguard 50	MeSH
50, Gesaguard	MeSH

Chemical Formula

C₁₀H₁₉N₅S

Average Molecular Weight

241.356

Monoisotopic Molecular Weight

241.136116323

IUPAC Name

N-[4-(methylsulfanyl)-6-[(propan-2-yl)imino]-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene]propan-2-amine

Traditional Name

N-[4-(isopropylimino)-6-(methylsulfanyl)-3,5-dihydro-1,3,5-triazin-2-ylidene]propan-2-amine

CAS Registry Number

7287-19-6

SMILES

CSC1=NC(NC(N1)=NC(C)C)=NC(C)C

InChI Identifier

InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)

InChI Key

AAEVYOVXGOFMJO-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:26276 )
methylthio-1,3,5-triazine (CHEBI:26276 )
Triazine herbicides (C18542 )
<i>s</i>-triazine (CPD-9344 )

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	1.77	ALOGPS
logP	2.54	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.79	ChemAxon
pKa (Strongest Basic)	6.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	68.27 m³·mol⁻¹	ChemAxon
Polarizability	27.18 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	splash10-000y-6950000000-96a3018d705b291169ac	2021-09-24	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 - 35V, Positive	splash10-0udi-0290000000-bf26c335678f721cba6c	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Positive	splash10-0a4i-2900000000-b02036f70129cabcac55	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-0090000000-2d8117a2bc3a0e8508be	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0k96-0290000000-70771d6bd91beb6c96ed	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a4i-1930000000-ac77e19da56eb40503ac	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-0pb9-0960000000-83e13e34bcec40913933	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0udi-0290000000-0aea2c6390c520cffab7	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-0090000000-f7f4e7ae1ec99d9833b1	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0udi-0290000000-2ccc2327871d90ee7c52	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0006-0090000000-db644f7f7d9e9e260a16	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0a4i-3900000000-d7fcf03d89127f4a4700	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-014i-9300000000-72558cc9c07c6d253fc9	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-066r-8900000000-cceba0065eade9968187	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-066r-8900000000-4f0db0e76a4f88e72d91	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a4i-1930000000-1879a0e9a96288696128	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0k96-0390000000-2be8d9a95bb85fddeb30	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0aor-3900000000-9d306dc26823070a6ae2	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-0udi-0290000000-706114a823dd644790bd	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a4i-2910000000-2c674b7fb5246f96c401	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1090000000-6815701ba115a178a975	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1790000000-f44f4d60f4e646d6c661	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9500000000-c0613ff8bd1190580cdc	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-2790000000-99f33e82be7e02e08fda	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9210000000-937bfccccafe6d55520d	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9800000000-700d34969d6d309c0153	2016-08-03	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9650000000-142adcdeed30c354ebde	2014-10-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)	Not Available	2014-10-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.40 MHz, CDCl₃, experimental)	Not Available	2014-10-20	View Spectrum

Concentrations

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

External Links

HMDB ID

HMDB0256805

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4760

KEGG Compound ID

C18542

BioCyc ID

CPD-9344

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

26276

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 Prometryn (BMDB0063633)

Structure for BMDB0063633 (Prometryn)