ContaminantDB: Dichloralurea

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:36:26 UTC

Update Date

2016-11-09 01:15:39 UTC

Accession Number

CHEM017756

Identification

Common Name

Dichloralurea

Class

Small Molecule

Description

Dicloralurea is a veterinary food additive that inhibits methane production in herbicide ruminants. It acts as a growth stimulant. Dicloralurea is a herbicide, now superseded

Contaminant Sources

FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
SK&F 1995	HMDB
1, 3-Bis(1-hydroxy-2,2,2-trichloroethyl)urea	HMDB
1,3-Bis(1-hydroxy-2,2,2-trichloroethyl)urea	HMDB
1,3-Bis(2,2, 2-trichloro-1-hydroxyethyl)urea	HMDB
1,3-Bis(2,2,2-trichloro-1-hydroxyethyl)-urea	HMDB
1,3-Bis(2,2,2-trichloro-1-hydroxyethyl)urea	HMDB
Crag dcu-73W	HMDB
Crag experimental herbicide 2	HMDB
Crag herbicide 2	HMDB
DCU	HMDB
DCU crag herbicide 2	HMDB
DCU, wssa	HMDB
Dichloral urea	HMDB
Dichloralurea	HMDB
Dichloraluree	HMDB
Dichlorolurea	HMDB
Dicloralurea(usan)	HMDB
Dicloralurea, bsi, inn, iso, usan	HMDB
Dicloraluree	HMDB
DKHM	HMDB
Experimental herbicide 2	HMDB
N,N'-bis(2,2,2-trichloro-1-hydroxyethyl)-urea	HMDB
SKF 1995	HMDB

Chemical Formula

C₅H₆Cl₆N₂O₃

Average Molecular Mass

354.831 g/mol

Monoisotopic Mass

351.851 g/mol

CAS Registry Number

116-52-9

IUPAC Name

1,3-bis(2,2,2-trichloro-1-hydroxyethyl)urea

Traditional Name

dichloral urea

SMILES

OC(NC(=O)NC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl

InChI Identifier

InChI=1S/C5H6Cl6N2O3/c6-4(7,8)1(14)12-3(16)13-2(15)5(9,10)11/h1-2,14-15H,(H2,12,13,16)

InChI Key

PPJXIHLNYDVTDI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Ureas

Direct Parent

Ureas

Alternative Parents

Substituents

Chlorohydrin
Halohydrin
Urea
Alkanolamine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	0.14 g/L	ALOGPS
logP	2.4	ALOGPS
logP	1.51	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	81.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	64.9 m³·mol⁻¹	ChemAxon
Polarizability	26.97 Å³	ChemAxon
Number of Rings	0	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	splash10-00ks-5910000000-09e93c49aca79870fa69	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-02p0-9462000000-49d8e69912b4eb752a4b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0nmj-0944000000-b65a1426ef27bf2d1d8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0910000000-163f1dedb1a19c433bb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ow-1900000000-6bda1763d4746f524997	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udl-9884000000-a883d46516e46dff4029	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ikc-1912000000-b9787c4d318354f0823b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01r6-4900000000-c17bd9f1c0d8ec6a90bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0009000000-8dde0892c0e8eec8cca0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zfr-0059000000-ac6cc7c9408b4e256ddc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014j-0927000000-eac0e9c29de5061aefbb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0119000000-4dfb9e20be589ee34cf6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-5900000000-5bf81a08536065a9e192	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014u-9600000000-e43501d4f31b580233c0	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

HMDB0031815

FooDB ID

FDB008490

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

8011

ChEBI ID

Not Available

PubChem Compound ID

8313

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Dichloralurea (CHEM017756)

Structure for CHEM017756: Dichloralurea