ContaminantDB: Flupyrsulfuron

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:31:23 UTC

Update Date

2016-11-09 01:23:22 UTC

Accession Number

CHEM045627

Identification

Common Name

Flupyrsulfuron

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-6-(trifluoromethyl)pyridine-3-carboxylate	Generator
2-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulphonyl)-6-(trifluoromethyl)pyridine-3-carboxylate	Generator
2-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulphonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid	Generator
2-(4,6-Dimethoxypyrimidin-2-ylcarbamoylsulfamoyl)-6-(trifluoromethyl)nicotinic acid	MeSH
Methyl 2-((((4,6-dimethoxy-2-pyrimidinylamino)carbonyl)amino)sulfonyl)-6-(trifluoromethyl)-3-pyridinecarboxylate monosodium salt	MeSH

Chemical Formula

C₁₄H₁₂F₃N₅O₇S

Average Molecular Mass

451.330 g/mol

Monoisotopic Mass

451.041 g/mol

CAS Registry Number

150315-10-9

IUPAC Name

2-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

Traditional Name

2-{[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]aminosulfonyl}-6-(trifluoromethyl)pyridine-3-carboxylic acid

SMILES

COC1=CC(OC)=NC(N=C(O)NS(=O)(=O)C2=C(C=CC(=N2)C(F)(F)F)C(O)=O)=N1

InChI Identifier

InChI=1S/C14H12F3N5O7S/c1-28-8-5-9(29-2)20-12(19-8)21-13(25)22-30(26,27)10-6(11(23)24)3-4-7(18-10)14(15,16)17/h3-5H,1-2H3,(H,23,24)(H2,19,20,21,22,25)

InChI Key

HCNBYBFTNHEQQJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyrimidinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a pyrimidine ring which is substituted with a sulfonylurea at the ring 2-position.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Sulfonylureas

Direct Parent

Pyrimidinyl-2-sulfonylureas

Alternative Parents

Substituents

Pyrimidinyl-2-sulfonylurea
Pyridine-2-sulfonamide
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Alkyl aryl ether
Pyridine
Pyrimidine
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Carbonic acid derivative
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organofluoride
Organohalogen compound
Organooxygen compound
Organosulfur compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Alkyl fluoride
Alkyl halide
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	0.033 g/L	ALOGPS
logP	1.83	ALOGPS
logP	3.03	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	0.69	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	173.19 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	94.85 m³·mol⁻¹	ChemAxon
Polarizability	36.46 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	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	splash10-0udi-0490800000-945331a5458ba114578b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0940000000-bb7ea99a4c399f7d95f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0920000000-029006d75cc20c16624f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0750900000-9e3b3cc171bbbe4ede86	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aba-5591100000-4e4b8d27dc5e1ddaa4db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0axr-9470000000-f15ca6345b11f95e5564	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

Not Available

PubChem Compound ID

132910

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Flupyrsulfuron (CHEM045627)

Structure for CHEM045627: Flupyrsulfuron