ContaminantDB: Cinosulfuron

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:22:14 UTC

Update Date

2026-03-31 16:39:44 UTC

Accession Number

CHEM043858

Identification

Common Name

Cinosulfuron

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-Dimethoxy-2,5-dihydro-1,3,5-triazin-2-ylidene)-n'-[2-(2-methoxyethoxy)benzenesulfonyl]carbamimidate	Generator
N-(4,6-Dimethoxy-2,5-dihydro-1,3,5-triazin-2-ylidene)-n'-[2-(2-methoxyethoxy)benzenesulphonyl]carbamimidate	Generator
N-(4,6-Dimethoxy-2,5-dihydro-1,3,5-triazin-2-ylidene)-n'-[2-(2-methoxyethoxy)benzenesulphonyl]carbamimidic acid	Generator
(N-(((4,6-Dimethoxy-1,3,5-trizin-2-yl)amino)carbonyl)-2-(2-methoxyethoxy)benzenesulfonamide)	MeSH
3-(4-6-Dimethoxy-1,3,5-triazin-2-yl)-1-(2-(2-methoxyethoxy)phenylsulfonyl)urea	MeSH

Chemical Formula

C₁₅H₁₉N₅O₇S

Average Molecular Mass

413.410 g/mol

Monoisotopic Mass

413.101 g/mol

CAS Registry Number

94593-91-6

IUPAC Name

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

Traditional Name

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

SMILES

COCCOC1=CC=CC=C1S(=O)(=O)N=C(O)N=C1N=C(NC(OC)=N1)OC

InChI Identifier

InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21)

InChI Key

WMLPCIHUFDKWJU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzenesulfonyl group
Phenol ether
Phenoxy compound
Alkoxy-s-triazine
2-methoxy-1,3,5-triazine
Alkyl aryl ether
1,3,5-triazine
Triazine
Organic sulfonic acid or derivatives
Heteroaromatic compound
Organosulfonic acid or derivatives
Sulfonyl
Ether
Azacycle
Organoheterocyclic compound
Dialkyl ether
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ether (CHEBI:81982 )
Sulfonylurea herbicides (C18818 )

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	0.046 g/L	ALOGPS
logP	1.1	ALOGPS
logP	1.21	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	152.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.72 m³·mol⁻¹	ChemAxon
Polarizability	39.24 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	splash10-0a59-0691200000-3c9185ea56342e43422b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1920000000-93b2552d24e1d213b1ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-6900000000-f981c27bf0861cf68b4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-2449400000-803c946bb472299fec66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-5392000000-69ad8fca4f492c26acdd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-9011000000-bfb7cac6d6a489d3a775	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

92420

Kegg Compound ID

C18818

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Cinosulfuron (CHEM043858)

Structure for CHEM043858: Cinosulfuron