ContaminantDB: Prometon

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (9)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:54 UTC

Update Date

2016-11-09 01:08:59 UTC

Accession Number

CHEM002866

Identification

Common Name

Prometon

Class

Small Molecule

Description

Prometon is a herbicide used for killing annual and perennial broad-leaf weeds to aid in brush and grass control mainly in non-cropping situations. It is a nonselective herbicide which can be applied before or following weed emergence. It controls most annual and many perennial broadleaf weeds and grasses, such as Johsongrass, Bermudagrass, foxtail, mustards, ragweeed, plantain, quackgrass, horsetail, watergrass, chickweed, catchfly, cocklebur, mullein, crabgrass, dock, goosegrass, etc.

Contaminant Sources

HPV EPA Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Amine
Ether
Herbicide
Household Toxin
Organic Compound
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4-Bis(isopropylamino)-6-methoxy-1,3,5-triazine	ChEBI
2,4-Bis(isopropylamino)-6-methoxy-S-triazine	ChEBI
2-Methoxy-4,6-bis(isopropylamino)-1,3,5-triazine	ChEBI
2-Methoxy-4,6-bis(isopropylamino)-S-triazine	ChEBI
4,6-Bis(isopropylamino)-2-methoxy-S-triazine	ChEBI
6-Methoxy-N,n'-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine	ChEBI
Gesafram	ChEBI
Methoxypropazine	ChEBI
N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diamine	ChEBI
N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diyldiamine	ChEBI
Pramitol	ChEBI
Prometone	ChEBI

Chemical Formula

C₁₀H₁₉N₅O

Average Molecular Mass

225.291 g/mol

Monoisotopic Mass

225.159 g/mol

CAS Registry Number

1610-18-0

IUPAC Name

6-methoxy-N2,N4-bis(propan-2-yl)-1,3,5-triazine-2,4-diamine

Traditional Name

ontrack

SMILES

COC1=NC(NC(C)C)=NC(NC(C)C)=N1

InChI Identifier

InChI=1S/C10H19N5O/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

ISEUFVQQFVOBCY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 2-methoxy-1,3,5-triazines. These are aromatic heterocyclic compounds containing a 1,3,5-triazine ring, which is substituted at the 2-position with a methoxy group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

1,3,5-triazines

Direct Parent

2-methoxy-1,3,5-triazines

Alternative Parents

Substituents

2-methoxy-1,3,5-triazine
Alkyl aryl ether
Heteroaromatic compound
Azacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

diamino-1,3,5-triazine (CHEBI:34934 )
methoxy-1,3,5-triazine (CHEBI:34934 )
Triazine herbicides (C14186 )

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

environmental contaminant

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	0.046 g/L	ALOGPS
logP	2.8	ALOGPS
logP	2.23	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.27	ChemAxon
pKa (Strongest Basic)	4.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.96 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	67.55 m³·mol⁻¹	ChemAxon
Polarizability	25.15 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	splash10-03fr-5890000000-f397feb8394c870ca531	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-0090000000-3309df5087bc7a7b6940	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0059-0980000000-d6775224a4f96a877a46	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0006-3900000000-dce32a20a332b75cf722	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-000x-1910000000-6b29a9aeb3d35d045bd1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0ktu-9600000000-b2905cd5c46043316817	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-0900000000-4186f95f10e912861573	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-004i-0090000000-96dd77aeb7902483cc84	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0006-4900000000-895ac7a060606d2309ec	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0006-3900000000-e328a897ce90a711d6e7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-000x-1910000000-0727c27738771bfec093	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-0090000000-146e8770c2bf08f9a293	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0059-0980000000-34514446ce40d2299898	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-0900000000-be41c0b7a0c17516401c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0f76-8900000000-52e0069cf057efc23784	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-0390000000-7140c6aa1bf235a015be	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00gl-1920000000-271f65bc7e629295d49b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-004i-0090000000-f9945508b1e84796ad19	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0006-0900000000-92549a8b103965853cae	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-eb25db06c2cd40992d56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0490000000-fb0854908a2ac58f1051	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001l-0910000000-9de6f2afca14bf2bbcdd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-069c-4900000000-7d6ca3230863786904e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2590000000-5b1aebecbdb16cc286d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9450000000-9fd2adf0754230417e4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9500000000-fe46b2d02ec288abfe75	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-07xu-9730000000-4b4036efdf17ce8605ed	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

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0256804

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Prometon

Chemspider ID

4759

ChEBI ID

34934

PubChem Compound ID

Not Available

Kegg Compound ID

C14186

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=19673294

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22720575

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24597577

Prometon (CHEM002866)

Structure for CHEM002866: Prometon