ContaminantDB: Ethidimuron

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:40:52 UTC

Update Date

2016-11-09 01:13:45 UTC

Accession Number

CHEM008213

Identification

Common Name

Ethidimuron

Class

Small Molecule

Description

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Ethidimuron	MeSH
N-[5-(Ethanesulfonyl)-1,3,4-thiadiazol-2-yl]-N,n'-dimethylcarbamimidate	Generator
N-[5-(Ethanesulphonyl)-1,3,4-thiadiazol-2-yl]-N,n'-dimethylcarbamimidate	Generator
N-[5-(Ethanesulphonyl)-1,3,4-thiadiazol-2-yl]-N,n'-dimethylcarbamimidic acid	Generator

Chemical Formula

C₇H₁₂N₄O₃S₂

Average Molecular Mass

264.320 g/mol

Monoisotopic Mass

264.035 g/mol

CAS Registry Number

30043-49-3

IUPAC Name

N-[5-(ethanesulfonyl)-1,3,4-thiadiazol-2-yl]-N,N'-dimethylcarbamimidic acid

Traditional Name

N-[5-(ethanesulfonyl)-1,3,4-thiadiazol-2-yl]-N,N'-dimethylcarbamimidic acid

SMILES

CCS(=O)(=O)C1=NN=C(S1)N(C)C(O)=NC

InChI Identifier

InChI=1S/C7H12N4O3S2/c1-4-16(13,14)7-10-9-6(15-7)11(3)5(12)8-2/h4H2,1-3H3,(H,8,12)

InChI Key

KCOCSOWTADCKOL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thiadiazoles. These are cyclic organic compounds containing a thiadiazole ring, which is a five-membered aromatic heterocycle made up of one sulfur atom and two nitrogen atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiadiazoles

Direct Parent

Thiadiazoles

Alternative Parents

Substituents

Sulfone
Sulfonyl
Thiadiazole
Heteroaromatic compound
Isourea
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Hydrocarbon derivative
Imine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organosulfur heterocyclic compound (CHEBI:82214 )
organonitrogen heterocyclic compound (CHEBI:82214 )
Urea herbicides (C19092 )

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	2.38 g/L	ALOGPS
logP	0	ALOGPS
logP	0.58	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	95.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.2 m³·mol⁻¹	ChemAxon
Polarizability	25.25 Å³	ChemAxon
Number of Rings	1	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	splash10-0aov-6390000000-da4701ea0e12b5f13ce5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05i0-9430000000-351e80bc1375e1e3b6ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f79-9500000000-ed65372f6deb27efa580	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-3900000000-2484ce29b8f68aaa8b79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9510000000-2454fa7b0169d80e9441	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-9500000000-0ceb76d02f53fe5f7ea3	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

91596

Kegg Compound ID

C19092

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Ethidimuron (CHEM008213)

Structure for CHEM008213: Ethidimuron