ContaminantDB: Sulfosulfuron

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:23:19 UTC

Update Date

2016-11-09 01:23:00 UTC

Accession Number

CHEM043875

Identification

Common Name

Sulfosulfuron

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
N'-(4,6-dimethoxypyrimidin-2-yl)-N-{[2-(ethanesulfonyl)imidazo[1,2-a]pyridin-3-yl]sulfonyl}carbamimidate	Generator
N'-(4,6-dimethoxypyrimidin-2-yl)-N-{[2-(ethanesulphonyl)imidazo[1,2-a]pyridin-3-yl]sulphonyl}carbamimidate	Generator
N'-(4,6-dimethoxypyrimidin-2-yl)-N-{[2-(ethanesulphonyl)imidazo[1,2-a]pyridin-3-yl]sulphonyl}carbamimidic acid	Generator
N-(((4,6-Dimethoxy-2-pyrimidinyl)-amino)carbonyl)-2-ethylsulfonylimidazo(1,2-a)pyridine-3-sulfonamide	MeSH

Chemical Formula

C₁₆H₁₈N₆O₇S₂

Average Molecular Mass

470.480 g/mol

Monoisotopic Mass

470.068 g/mol

CAS Registry Number

141776-32-1

IUPAC Name

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

Traditional Name

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

SMILES

CCS(=O)(=O)C1=C(N2C=CC=CC2=N1)S(=O)(=O)NC(O)=NC1=NC(OC)=CC(OC)=N1

InChI Identifier

InChI=1S/C16H18N6O7S2/c1-4-30(24,25)13-14(22-8-6-5-7-10(22)17-13)31(26,27)21-16(23)20-15-18-11(28-2)9-12(19-15)29-3/h5-9H,4H2,1-3H3,(H2,18,19,20,21,23)

InChI Key

RBSXHDIPCIWOMG-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
Imidazopyridine
Imidazo[1,2-a]pyridine
Alkyl aryl ether
N-substituted imidazole
Pyridine
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Sulfone
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Carbonic acid derivative
Ether
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.071 g/L	ALOGPS
logP	1.58	ALOGPS
logP	1.55	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	1.19	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	174.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	111.95 m³·mol⁻¹	ChemAxon
Polarizability	43.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-0581900000-5a14e427ed81cb0a0444	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1930000000-dae13c21ba0ad7f15a48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-2900000000-eed93895744fb387127a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9310400000-c9843d3f16145f936c60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-365f15b3f378e4bde2bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bvu-9211000000-e608051942e036442d3e	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

86426

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

Sulfosulfuron (CHEM043875)

Structure for CHEM043875: Sulfosulfuron