ContaminantDB: Monolinuron

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:43:19 UTC

Update Date

2026-03-31 19:08:07 UTC

Accession Number

CHEM008305

Identification

Common Name

Monolinuron

Class

Small Molecule

Description

Not Available

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Monolinuron	MeSH
3-(4-Chlorophenyl)-1-methoxy-1-methylurea	MeSH

Chemical Formula

C₉H₁₁ClN₂O₂

Average Molecular Mass

214.650 g/mol

Monoisotopic Mass

214.051 g/mol

CAS Registry Number

1746-81-2

IUPAC Name

1-(4-chlorophenyl)-3-methoxy-3-methylurea

Traditional Name

monolinuron

SMILES

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

InChI Identifier

InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)

InChI Key

LKJPSUCKSLORMF-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
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:81965 )
Phenylurea herbicides (C18794 )

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	0.44 g/L	ALOGPS
logP	1.99	ALOGPS
logP	2.08	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.12	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.57 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	55.55 m³·mol⁻¹	ChemAxon
Polarizability	21.11 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2900000000-95820fc8589cebee2f60	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	splash10-004j-2900000000-af60eab21c36aea921f7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-004i-1900000000-f9dea6f2502713c78dc7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-004j-6900000000-1292a369b34ae4c6e25c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004j-1900000000-e1b5cd3057e69f847a88	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-016s-1950000000-61fae4c16f95600a8c5a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004j-1910000000-d5101b9eef3c52e3e387	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-002b-9700000000-15018408205723cf89b2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-004j-5900000000-c9a8279fb2f30a345f7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-2390000000-5f55e74c5275553537b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9610000000-9e1a296adff16d1f9de3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-8900000000-1efe055549bfe0b4080f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2290000000-fdea4ad310917dde781f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-1920000000-1da1e3e7b29fb3d71e8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-9700000000-f44c2ea94a7c7086f0f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02t9-7390000000-7ea27a3ae85b9f1dd033	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1900000000-b4d42784341f1fb43074	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004j-5900000000-56b84c69e285d9ec2e0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-bd5b1bbc2eeffad2ef54	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ugi-5900000000-ab1ba0e79924bea66295	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0059-9800000000-c66f36d627f46dff9137	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

HMDB0254863

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

14868

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C18794

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Monolinuron (CHEM008305)

Structure for CHEM008305: Monolinuron