ContaminantDB: 3,4-Dichlorophenylurea

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:33:38 UTC

Update Date

2016-11-09 01:15:39 UTC

Accession Number

CHEM017706

Identification

Common Name

3,4-Dichlorophenylurea

Class

Small Molecule

Description

A member of the class of ureas that is urea substituted by a 3,4-dichlorophenyl group at position 1. It is a metabolite of the herbicide diuron.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

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

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	0.3 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	1	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-8910000000-5af581d5f2a04a238c5f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-0900000000-926563fe0358c742474f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0zfr-0190000000-f9c89f023562e98cc528	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-01t9-0910000000-ee81f9856cf471578f74	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0pb9-0920000000-ccde15d6e95f6fa0d273	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0900000000-6bcb2ed16502bb128266	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-0900000000-ad537bc1975e0405f450	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-0900000000-14a7e2400c1dac181108	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-0900000000-d6537b9d943403b6328b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-01t9-0910000000-49617bbd04956fe105e8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-0a4i-0900000000-e04826c1592c7b852073	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0a4i-0900000000-613f87fee6543ad393d4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-0900000000-2f56dbe61ac7337fa50a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0bt9-0900000000-d00452c6234990f96b22	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0zfr-0190000000-148ca2038cebe9e28edc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-004i-0900000000-3a5fb9946918588af649	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0a4i-0900000000-6558195fc2c31a59bd46	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-004i-0900000000-1fb64c44b858921302c1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-004i-0900000000-3049724ab90e46dffac3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-03di-0900000000-5fecb197ce0708961119	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0490000000-19f8180fcf40069a4b98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0920000000-cc2df6dda75535e665df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01px-3900000000-51c45409bf570751fcec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-4920000000-31aacdd0c5006f28690e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-3900000000-732a9c35aab3cb5ae2e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9700000000-4c930fa9ed2209c351cc	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

HMDB0243790

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

15972

ChEBI ID

83464

PubChem Compound ID

16854

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.

3,4-Dichlorophenylurea (CHEM017706)

Structure for CHEM017706: 3,4-Dichlorophenylurea