ContaminantDB: Imazosulfuron

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:19:20 UTC

Update Date

2026-03-27 01:29:30 UTC

Accession Number

CHEM043830

Identification

Common Name

Imazosulfuron

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Imazosulphuron	Generator
1-(2-Chloroimidazo(1,2-a)pyridin-3-ylsulfonyl)-3-(4,6-dimethoxypyrimidin-2-yl)urea	MeSH

Chemical Formula

C₁₄H₁₃ClN₆O₅S

Average Molecular Mass

412.810 g/mol

Monoisotopic Mass

412.036 g/mol

CAS Registry Number

122548-33-8

IUPAC Name

N-({2-chloroimidazo[1,2-a]pyridin-3-yl}sulfonyl)-N'-(4,6-dimethoxypyrimidin-2-yl)carbamimidic acid

Traditional Name

N-{2-chloroimidazo[1,2-a]pyridin-3-ylsulfonyl}-N'-(4,6-dimethoxypyrimidin-2-yl)carbamimidic acid

SMILES

COC1=CC(OC)=NC(N=C(O)NS(=O)(=O)C2=C(Cl)N=C3C=CC=CN23)=N1

InChI Identifier

InChI=1S/C14H13ClN6O5S/c1-25-9-7-10(26-2)18-13(17-9)19-14(22)20-27(23,24)12-11(15)16-8-5-3-4-6-21(8)12/h3-7H,1-2H3,(H2,17,18,19,20,22)

InChI Key

NAGRVUXEKKZNHT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyridines

Sub Class

Not Available

Direct Parent

Imidazopyridines

Alternative Parents

Substituents

Imidazopyridine
Imidazo[1,2-a]pyridine
Alkyl aryl ether
Sulfonylurea
Aryl chloride
Aryl halide
N-substituted imidazole
Pyridine
Pyrimidine
Heteroaromatic compound
Aminosulfonyl compound
Imidazole
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Azole
Propargyl-type 1,3-dipolar organic compound
Azacycle
Organic 1,3-dipolar compound
Carboximidic acid derivative
Ether
Organohalogen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organochloride
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

imidazopyridine (CHEBI:81751 )
Sulfonylurea herbicides (C18443 )

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	0.039 g/L	ALOGPS
logP	2.16	ALOGPS
logP	1.63	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	0.7	ChemAxon
pKa (Strongest Basic)	1.63	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	140.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	98.83 m³·mol⁻¹	ChemAxon
Polarizability	36.86 Å³	ChemAxon
Number of Rings	3	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	splash10-03e9-0491700000-57b79b0321602cb0811b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-0940000000-aad186f980a5e9e56966	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ue9-5920000000-68bdc32c071d9f939bc2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0w29-0950700000-493e49307d4cf34a46b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-6190000000-91617bb6b8c83bcc8e09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9230000000-39e11c168d4c7d1a6413	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

92433

Kegg Compound ID

C18443

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Imazosulfuron (CHEM043830)

Structure for CHEM043830: Imazosulfuron