Basic information
- CAS
3567-62-2- Standard SMILES
CNC(=O)Nc1ccc(Cl)c(Cl)c1- InChIKey
IDQHRQQSSQDLTR-UHFFFAOYSA-N- Molecular formula
- C8H8Cl2N2O
- Average molar mass
- 219.06 g/mol
- Monoisotopic mass
- 218.00136824
Overview
Diuron-desmethyl is a member of the class of phenylureas that is urea in which a hydrogens attached to one nitrogen is substituted by a methyl group, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. It is a metabolite of diuron. It has a role as a marine xenobiotic metabolite. It is a member of phenylureas, an a 1-methyl-3-phenylurea and a dichlorobenzene.
Names & identifiers
- Preferred name
- Monomethyldiuron
- IUPAC
- 1-(3,4-dichlorophenyl)-3-methylurea
- English name
- 1-(3,4-Dichlorophenyl)-3-methyl urea
- Molecular formula
- C8H8Cl2N2O
- Molecular weight
- 219.07
Names & synonyms
3567-62-21-(3,4-Dichlorophenyl)-3-methylureaN-DemethoxylinuronMonomethyldiuronN-(3,4-Dichlorophenyl)-N'-methylureadiuron-desmethylUrea, N-(3,4-dichlorophenyl)-N'-methyl-DTXSID3042180N-Methyl-N'-(3,4-dichlorophenyl)ureaBRN 28055993,4-DCPMUZ19W74Z2N4
Show more names
DCPMU-13C6N-DeMethoxyDemethyldiuronN-(3,4-DichlorLinuron Impurity 2
N-methyl-N'-(3',4'-dichlorophenyl)-ureaDTXCID1022180CHEBI:83466RefChem:819337Urea, 1-(3,4-dichlorophenyl)-3-methyl-(6CI,7CI,8CI)622-767-6N-Demethoxy LinuronDcpmu
Database identifiers
- CAS
3567-62-2- PubChem CID
- 19113
- DTXSID
DTXSID3042180- ChEMBL
CHEMBL3181859- ChEBI
CHEBI:83466- UNII
- Z19W74Z2N4
- EC Number
- 622-767-6
- Nikkaji
- J124.916I
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 189
Experimental & physicochemical properties
Pesticides
Pesticides -> Herbicides -> Urea herbicides -> Phenylurea herbicides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Pesticide degradation product
Collision Cross Section142.4 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID3042180]
Physicochemical properties
- Melting point
- 155.5 °C · 155.5 °C
- Boiling point
- 295.3 · 295.3±40.0 °C(Predicted)
- Density
- 1.411 · 1.411±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly, Heated), DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 13.5 · 13.50±0.70(Predicted)
- color
- White to Off-White
- InChI
- InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
- InChIKey
- IDQHRQQSSQDLTR-UHFFFAOYSA-N
- SMILES
- N(C1=CC=C(Cl)C(Cl)=C1)C(NC)=O
- FDA UNII
- 19 W74Z2N4 · Z19W74Z2N4
- EPA Substance Registry System
- Urea, N-(3,4-dichlorophenyl)-N'-methyl- (3567-62-2)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 47.4% (37 of 78) of reports.
Warning
H302 (52.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 78 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (52.6%)
Toxicology
USGS Health-Based Screening Levels for Evaluating Water-Quality
N-(3,4-Dichlorophenyl)-N'-methylurea
68231
Pesticide degradation product
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Metabolism/MetabolitesN-demethyldiuron is a known human metabolite of Diuron.
Uses & manufacturing
Use Classification
Pesticides -> Herbicides -> Urea herbicides -> Phenylurea herbicides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Applications
UsesA metabolite of herbicide Diuron (D494415) and Linuron (L468500). It was investigated in wheat and radish.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers35 total
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
广东方信生物科技有限公司0751-2838688 13376594225 · [email protected]
上海攀鸿化工科技有限公司021-56491756 13512199871 · [email protected]
NANJING YINGWEN BIOTECHNOLOGY CO LTD+86-13382787392 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
河南伊诺凯新材料有限公司15670530983 · [email protected]
上海毕楷科技有限公司18516304666
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
上海倍卓生物科技有限公司021-61119791,13386096464 · [email protected]
陕西缔都医药化工有限公司+86-029-81138252 +86-173 9270 1263 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
广东翁江化学试剂有限公司0751-2815987 13927875076 · [email protected]
河南誉康卓宁进出口有限公司13393721940 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
嘉兴市浙嘉生物科技有限公司0573-85609002 · [email protected]
上海超岚化工科技中心（原上海巢莱）0-2022843681 15618226720 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
上海传芊化工科技中心15869524721 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
上海迈瑞尔生化科技有限公司18621169109 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
烟台盛凯伦化学科技有限公司开发区第一分公司13356901049 · [email protected]
山东神科医药科技有限公司0531-61310226 15553113559 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海择睿生物科技有限公司021-54580889 18321124657 · [email protected]
北京海特乐思克科技有限公司15210893940; 15116916250 · [email protected]
合肥钼凯医药科技有限公司18001872185; 18001872185 · [email protected]
河南威梯希化工科技有限公司0371-55135753 18003832934 · [email protected]
Additional notes
DefinitionChEBI: A member of the class of ureas that is 3-methylurea substituted by a 3,4-dichlorophenyl group at position 1. It is a metabolite of diuron.
Related reactions
12 records
Compound notes
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