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Chemical substance record

Isoproturon

34123-59-6C12H18N2O206.289 g/mol
Organic/Inorganic Small MoleculeChEBI source record

A member of the class of phenylureas that is 1,1-dimethylurea substituted by a p-cumenyl group at position 3. A selective, systemic herbicide used to control annual grasses and broadleaf weeds in cereals, its use within the EU has been banned after September 2017 on the grounds of potential groundwater contamination and risks to aquatic life; there have also been concerns about its endocrine-disrupting properties. — ChEBI

Safety references

Safety documents & references

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Identity & molecular properties

Source-linked values
CAS number34123-59-6ChEBI ↗
Molecular formulaC12H18N2OChEBI ↗
Molar mass206.289 g/molChEBI ↗
Monoisotopic mass206.14191 DaChEBI ↗
Formal charge0ChEBI ↗
ChEBI identifierCHEBI:6049ChEBI ↗

Cross-source molecular data

PubChem
Molar mass206.28 g/molPubChem ↗
Exact mass206.141913202 DaPubChem ↗
Computed XLogP2.9PubChem ↗
Topological polar surface area (Ų)32.3PubChem ↗
H-bond donors1PubChem ↗
H-bond acceptors1PubChem ↗
Rotatable bonds2PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

Copy any identifier
isoproturon
1,1-dimethyl-3-[4-(propan-2-yl)phenyl]urea
PUIYMUZLKQOUOZ-UHFFFAOYSA-N
CC(C)c1ccc(NC(=O)N(C)C)cc1
InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)

Names & synonyms

1,1-dimethyl-3-[4-(propan-2-yl)phenyl]urea

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology
3-(3,4-substituted-phenyl)-1,1-dimethylureaChEBI parent class · 157693 ↗
organic molecular entity

Roles recorded in ChEBI

herbicideagrochemicalxenobioticenvironmental contaminant

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass
Equivalent amount
0.00484757 mol

Uses 206.289 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions
C
Carbon · 12 atoms
69.87%
N
Nitrogen · 2 atoms
13.58%
H
Hydrogen · 18 atoms
8.80%
O
Oxygen · 1 atom
7.76%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations
Toxicology of isoproturon to the food crop wheat as affected by salicylic acid. ↗Environmental science and pollution research international · 2012 Jul · PMID 22231370
Phytotoxicity, bioaccumulation and degradation of isoproturon in green algae. ↗Journal of hazardous materials · 2012 Dec · PMID 23131497
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Sources & record history

Checked 27 Sep 2026
EMBL-EBI ChEBI · CHEBI:6049

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

NCBI PubChem · CID 36679 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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