ContaminantDB: Tritosulfuron

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 09:58:31 UTC

Update Date

2016-11-09 01:22:42 UTC

Accession Number

CHEM042568

Identification

Common Name

Tritosulfuron

Class

Small Molecule

Description

A sulfonamide that is benzenesulfonamide substituted by a trifluoromethyl group at position 2 and a carbamoyl group at the nitrogen atom.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1-[4-Methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)benzenesulfonyl]urea	ChEBI
1-[4-Methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)benzenesulphonyl]urea	Generator
Tritosulphuron	Generator

Chemical Formula

C₁₃H₉F₆N₅O₄S

Average Molecular Mass

445.300 g/mol

Monoisotopic Mass

445.028 g/mol

CAS Registry Number

142469-14-5

IUPAC Name

N-[6-methoxy-4-(trifluoromethyl)-1,2-dihydro-1,3,5-triazin-2-ylidene]-N'-[2-(trifluoromethyl)benzenesulfonyl]carbamimidic acid

Traditional Name

N-[4-methoxy-6-(trifluoromethyl)-3H-1,3,5-triazin-2-ylidene]-N'-[2-(trifluoromethyl)benzenesulfonyl]carbamimidic acid

SMILES

COC1=NC(=NC(N1)=NC(O)=NS(=O)(=O)C1=CC=CC=C1C(F)(F)F)C(F)(F)F

InChI Identifier

InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)

InChI Key

KVEQCVKVIFQSGC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as s-triazinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a s-triazine ring which is substituted with a urea at the ring 2-position.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Sulfonylureas

Direct Parent

S-triazinyl-2-sulfonylureas

Alternative Parents

Substituents

S-triazinyl-2-sulfonylurea
Benzenesulfonamide
Trifluoromethylbenzene
Benzenesulfonyl group
2-methoxy-1,3,5-triazine
Alkoxy-s-triazine
Alkyl aryl ether
Amino-1,3,5-triazine
1,3,5-triazine
Benzenoid
Triazine
Monocyclic benzene moiety
Organosulfonic acid or derivatives
Heteroaromatic compound
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Carbonic acid derivative
Ether
Azacycle
Organoheterocyclic compound
Organofluoride
Organohalogen compound
Alkyl fluoride
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organosulfur compound
Alkyl halide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ether (CHEBI:83500 )
ureas (CHEBI:83500 )
sulfonamide (CHEBI:83500 )
(trifluoromethyl)benzenes (CHEBI:83500 )
1,3,5-triazines (CHEBI:83500 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	3.48	ALOGPS
logP	2.84	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	1.92	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	125.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	84.3 m³·mol⁻¹	ChemAxon
Polarizability	33.15 Å³	ChemAxon
Number of Rings	2	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006t-0690400000-e7f7d8d8fb66a216b450	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1930000000-7bc3a6bef88d1bf8e134	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-2900000000-63fc7abebf3b6afa6a26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0611900000-0bce220b2fce17722c2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-3791100000-e6bcacc55bc2ac27db09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-caf50c2160ebe191329a	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)

Not Available

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

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

83500

PubChem Compound ID

11657899

Kegg Compound ID

Not Available

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=17311398

Tritosulfuron (CHEM042568)

Structure for CHEM042568: Tritosulfuron