ContaminantDB: Monuron

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:37:31 UTC

Update Date

2016-11-09 01:09:18 UTC

Accession Number

CHEM004209

Identification

Common Name

Monuron

Class

Small Molecule

Description

A member of the class of phhenylureas that is urea in which one of the nitrogens is substituted by a p-chlorophenyl group while the other is substituted by two methyl groups.

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
IARC Carcinogens Group 3
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
1,1-Dimethyl-3-(p-chlorophenyl)urea	ChEBI
3-(p-Chlorophenyl)-1,1-dimethylurea	ChEBI
CMU	ChEBI
N'-(4-chlorophenyl)-N,N-dimethylurea	ChEBI
N,N-Dimethyl-n'-(4-chlorophenyl)urea	ChEBI
N-(4-Chlorophenyl)-n',n'-dimethylurea	ChEBI
Monouron	MeSH
Chlorophenyl dimethylurea	MeSH
Monuron	MeSH

Chemical Formula

C₉H₁₁ClN₂O

Average Molecular Mass

198.650 g/mol

Monoisotopic Mass

198.056 g/mol

CAS Registry Number

150-68-5

IUPAC Name

1-(4-chlorophenyl)-3,3-dimethylurea

Traditional Name

monuron

SMILES

CN(C)C(=O)NC1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)

InChI Key

BMLIZLVNXIYGCK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

N-phenylurea
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Urea
Carbonic acid derivative
Organic nitrogen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

ureas (CHEBI:38214 )
monochlorobenzenes (CHEBI:38214 )
Phenylurea herbicides (C19087 )

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	0.75 g/L	ALOGPS
logP	1.96	ALOGPS
logP	1.93	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	13.44	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.34 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	54.2 m³·mol⁻¹	ChemAxon
Polarizability	20.33 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fmm-8900000000-ebfba38ed1f34a3ebd63	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00di-9000000000-2971ae5390b2278018a0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-0udi-0900000000-db6e85590a6c05908ae7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00di-9100000000-f47a042712fb06fdb096	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0udi-0900000000-de1ad4aba23067eef8cb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00di-9000000000-2f79c21928ae44678eca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00di-9000000000-1de702bd951db62b92ce	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00di-9100000000-c67c6056d834e892ab4a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00di-9300000000-4f4e3b9d6905dd9d7be9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0002-0900000000-50b026f484994c629f86	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-0udj-0900000000-115d87061ca1bae5222e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0udi-0900000000-11bc5fc93be9fe0519dd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0002-3900000000-b567f167df2bf80cedd3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00di-9000000000-2b9762b488af914b78e4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00di-9200000000-6c2e18d8506a6120cb04	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00di-9200000000-13dd49fa0d1c0638c16c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0002-0900000000-c490997e86cc185395aa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0002-0900000000-318f9fd7760667089f78	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0udi-0900000000-740ec5e3018202c538dd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00di-9100000000-e148cff347377dfe6bbb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-b5de2701d0fbf476e6e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f6t-4900000000-4415e9296c42726fde9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6t-7900000000-7bc7abdfb34f86ad0604	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-1ff6f0edd876c72b1c9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udj-0900000000-8e551d14e05d4227a7ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-3900000000-c672d90123a392079980	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

38214

PubChem Compound ID

8800

Kegg Compound ID

C19087

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Monuron (CHEM004209)

Structure for CHEM004209: Monuron