3,4-Dichlorophenylurea (CED0032609)

Record Information

Version

1.0

Creation Date

2016-05-22 04:33:38 UTC

Update Date

2026-08-24 04:16:14 UTC

Accession Number

CHEM017706

Identification

Common Name

3,4-Dichlorophenylurea

Class

Small Molecule

Description

3,4-Dichlorophenylurea is an organic compound with the chemical formula C7H6Cl2N2O and an average molecular weight of 205.04 g/mol. 3,4-Dichlorophenylurea belongs to the halobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. Within the broader chemical hierarchy, it is categorized under the superclass of benzenoids. This compound has been identified in or released from six recorded sources. These sources include household cleaning and consumer products, specifically soap detergents. Additionally, it is associated with electrical and electronic equipment, including microphones, television systems, radio transmission systems, video games, and electric hearing aids.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(3,4-Dichlorophenyl)urea	ChEBI
3,4-Dichlorophenylurea	HMDB

Chemical Formula

C₇H₆Cl₂N₂O

Average Molecular Mass

205.040 g/mol

Monoisotopic Mass

203.986 g/mol

CAS Registry Number

2327-02-8

IUPAC Name

(3,4-dichlorophenyl)urea

Traditional Name

(3,4-dichlorophenyl)urea

SMILES

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

InChI Identifier

InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)

InChI Key

CYESCLHCWJKRKM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

1,2-dichlorobenzene
Aryl halide
Aryl chloride
Isourea
Carboximidic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Imine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

ureas (CHEBI:83464 )
dichlorobenzene (CHEBI:83464 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	0.3 g/L	ALOGPS
logP	2.35	ALOGPS
logP	2.09	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	55.12 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	49.21 m³·mol⁻¹	ChemAxon
Polarizability	18.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-01ox-8910000000-5af581d5f2a04a238c5f	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0bt9-0900000000-926563fe0358c742474f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0zfr-0190000000-f9c89f023562e98cc528	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01t9-0910000000-ee81f9856cf471578f74	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0pb9-0920000000-ccde15d6e95f6fa0d273	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-6bcb2ed16502bb128266	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0bt9-0900000000-ad537bc1975e0405f450	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0bt9-0900000000-14a7e2400c1dac181108	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-d6537b9d943403b6328b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01t9-0910000000-49617bbd04956fe105e8	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-e04826c1592c7b852073	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-613f87fee6543ad393d4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-2f56dbe61ac7337fa50a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0bt9-0900000000-d00452c6234990f96b22	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0zfr-0190000000-148ca2038cebe9e28edc	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-3a5fb9946918588af649	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-6558195fc2c31a59bd46	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-1fb64c44b858921302c1	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-3049724ab90e46dffac3	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0900000000-5fecb197ce0708961119	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-7ffd530bc3efd46cf61b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-7c547c7e352a546e2962	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-8b57451251ce77582bda	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03fr-0910000000-3960b525e92d5d1f54d8	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0090000000-b7ea1753c8d1c6dba75e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0390000000-d92790349e8ee4276bf0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-b1e765209a6b67b572b9	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-cc5025458f207bfef669	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-9298d833e8707c375d5f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03fr-0910000000-184e9a73daae4ca116ed	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-1e1a66cc3faa0105ec7f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-743ea8ad4ebd9d088b39	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-b092b61a6db4d7e28e5d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-0cbddca59f8178930c60	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0pb9-0970000000-8be609b31d7a0485b7d1	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0900000000-4aeeabbef97e810ced26	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01t9-0900000000-c61a527dbf07c26b37f8	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0zfr-0590000000-3a02ebec0e97d9757661	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0390000000-c2f4aae7f47928e5fb9f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0490000000-1f63ce79921e462bf52d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0900000000-808c7c1cb85d46983d30	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0w4i-0960000000-e45a5e94d3d70019fe15	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0090000000-264d9b462b3764f9befb	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-d6fdf6c8fd3364585ddb	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-201202b7ee5e2d13b2c9	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0900000000-8f34c8a484d658bd4390	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-be15901ba762fc74e862	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-feee5816c9af26d8640f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-6241f2b9c7a0e6b751df	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-147ac243e6f2f78862eb	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-63a30cc6616cbde359f5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-1900000000-c36981918438c24ac5a2	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-1b460162f591e3c3d3d5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0pb9-0930000000-ccde15d6e95f6fa0d273	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01t9-0910000000-f9056b5f004f59b0ec81	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-938775713b1fbed669f4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-052r-6900000000-8efdacd41fb2a3f4c94c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0490000000-19f8180fcf40069a4b98	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0920000000-cc2df6dda75535e665df	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01px-3900000000-51c45409bf570751fcec	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-4920000000-31aacdd0c5006f28690e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-3900000000-732a9c35aab3cb5ae2e8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9700000000-4c930fa9ed2209c351cc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0390000000-ff6cb728e92f08449ba5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ik9-0930000000-848bfd6d02e6c1284701	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-2900000000-f69eb8f7bb46c2da167d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0900000000-0538ea7f1a225ce225ae	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-2900000000-77d92cef9f98eb4712e9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-2900000000-9f40150f6df4e5852c6e	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1087.0	Log mg/kg	[610:1900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
516	Electric Hearing Aids	Electrical & Electronic Equipment	Not Available
528	Microphones	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Cdk-related protein kinase 6	O77239	Plasmodium falciparum	Predicted (SEA)	5.83869
Click to view 3D structure	NH(3)-dependent NAD(+) synthetase	Q81RP3	Bacillus anthracis	Predicted (SEA)	2.10193
Click to view 3D structure	Epoxide hydrolase 1	Q9D379	Mus musculus	Predicted (SEA)	1.16774
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	154.842
Click to view 3D structure	Cyclin-dependent kinase 20	Q8IZL9	Humans	Predicted (SEA)	2.56902
Click to view 3D structure	Metabotropic glutamate receptor 4	Q14833	Humans	Predicted (SEA)	10.1204
Click to view 3D structure	Metabotropic glutamate receptor 4	P31423	Rattus norvegicus	Predicted (SEA)	4.7488
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	37.9904
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	85.2449
Click to view 3D structure	DNA helicase/primase complex protein	P10236	Herpes simplex virus (type 1 / strain 17)	Predicted (SEA)	0.311397
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	23.744
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	422.877
Click to view 3D structure	Protoporphyrinogen IX oxidase	Q9SPL6	Cichorium intybus	Predicted (SEA)	0.155698
Click to view 3D structure	O-phosphoserine sulfhydrylase	P9WP53	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	0.233548
Click to view 3D structure	Photosystem II protein D1	P06402	Marchantia polymorpha	Predicted (SEA)	0.0778492
Click to view 3D structure	Mediator of RNA polymerase II transcription subunit 15	Q6FRS9	Candida glabrata (strain ATCC 2001 / CBS 138 / JCM 3761 / NBRC 0622 /NRRL Y-65) (Yeast) (Torulopsis glabrata)	Predicted (SEA)	0.155698
Click to view 3D structure	Bifunctional epoxide hydrolase 2	P34913	Humans	Predicted (SEA)	6.61718
Click to view 3D structure	Epoxide hydrolase 1	P07099	Humans	Predicted (SEA)	1.86838
Click to view 3D structure	Calcium-dependent protein kinase 1	P62344	Plasmodium falciparum (isolate 3D7)	Predicted (SEA)	13.5458
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	60.0218
Click to view 3D structure	Lysine--tRNA ligase	Q8IDJ8	Plasmodium falciparum (isolate 3D7)	Predicted (SEA)	1.63483
Click to view 3D structure	Putative uncharacterized protein pk7	O96214	Plasmodium falciparum	Predicted (SEA)	1.63483
Click to view 3D structure	Calcium-dependent protein kinase 4	Q8IBS5	Plasmodium falciparum (isolate 3D7)	Predicted (SEA)	3.19182
Click to view 3D structure	Mitogen-activated protein kinase	Q25917	Plasmodium falciparum	Predicted (SEA)	1.63483
Click to view 3D structure	Proline--tRNA ligase	Q8I5R7	Plasmodium falciparum (isolate 3D7)	Predicted (SEA)	1.63483