ContaminantDB: Prometryn

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (13)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:54 UTC

Update Date

2016-10-28 10:04:42 UTC

Accession Number

CHEM002867

Identification

Common Name

Prometryn

Class

Small Molecule

Description

Prometryn is a selective herbicide which controls annual grasses and broadleaf weeds in a variety of crops including cotton and celery. It inhibits photosynthesis in susceptible species. Prometryn is available in wettable powder and liquid formulations. Prometryn is a slightly to moderately toxic compound which is classified as a member of toxicity class II or III, depending on the formulation.

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
Suspected Compounds
Suspected Compounds - Waste Water
Suspected Compounds – Schymanski Project
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Amine
Ether
Herbicide
Organic Compound
Pesticide
Synthetic Compound

Chemical 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 Mass

241.356 g/mol

Monoisotopic Mass

241.136 g/mol

CAS Registry Number

7287-19-6

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

SMILES

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

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

herbicide

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.64 g/L	ALOGPS
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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000y-6950000000-96a3018d705b291169ac	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0udi-0290000000-bf26c335678f721cba6c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Positive	splash10-0a4i-2900000000-b02036f70129cabcac55	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-0090000000-2d8117a2bc3a0e8508be	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0k96-0290000000-70771d6bd91beb6c96ed	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a4i-1930000000-ac77e19da56eb40503ac	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-0pb9-0960000000-83e13e34bcec40913933	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0udi-0290000000-0aea2c6390c520cffab7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-0090000000-f7f4e7ae1ec99d9833b1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0udi-0290000000-2ccc2327871d90ee7c52	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0006-0090000000-db644f7f7d9e9e260a16	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0a4i-3900000000-d7fcf03d89127f4a4700	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-014i-9300000000-72558cc9c07c6d253fc9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-066r-8900000000-cceba0065eade9968187	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-066r-8900000000-4f0db0e76a4f88e72d91	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a4i-1930000000-1879a0e9a96288696128	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0k96-0390000000-2be8d9a95bb85fddeb30	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0aor-3900000000-9d306dc26823070a6ae2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-0udi-0290000000-706114a823dd644790bd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a4i-2910000000-2c674b7fb5246f96c401	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1090000000-6815701ba115a178a975	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1790000000-f44f4d60f4e646d6c661	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9500000000-c0613ff8bd1190580cdc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-2790000000-99f33e82be7e02e08fda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9210000000-937bfccccafe6d55520d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9800000000-700d34969d6d309c0153	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9650000000-142adcdeed30c354ebde	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

This is a man-made compound that is used as a pesticide.

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Status	Value	Unit	Sample Location	Reference

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0256805

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

CPD-9344

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

4760

ChEBI ID

26276

PubChem Compound ID

Not Available

Kegg Compound ID

C18542

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24138459

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24485317

Prometryn (CHEM002867)

Structure for CHEM002867: Prometryn