ContaminantDB: Cloflucarban

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:37:36 UTC

Update Date

2016-11-09 01:16:05 UTC

Accession Number

CHEM019916

Identification

Common Name

Cloflucarban

Class

Small Molecule

Description

A phenylurea that is urea substituted by 4-chlorophenyl and 4-chloro-3-trifluoromethylphenyl groups at positions 1 and 3 respectively. It is often used in deodarants and soaps on account of its anbacterial properties.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
4,4'-Dichloro-3-(trifluoromethyl)carbanilide	ChEBI
Cloflucarban	ChEBI
Halocarbano	ChEBI
Halocarbanum	ChEBI
N-(4-Chlorophenyl)-n'-(4-chloro-3-(trifluoromethyl)phenyl)urea	ChEBI
Trifluoromethyldichlorocarbanilide	ChEBI
Irgasan CF3	MeSH
3-Trifluoromethyl-4,4'-dichlorocarbanilide	MeSH
Irgasan	MeSH
Halocarban	KEGG

Chemical Formula

C₁₄H₉Cl₂F₃N₂O

Average Molecular Mass

349.130 g/mol

Monoisotopic Mass

348.004 g/mol

CAS Registry Number

369-77-7

IUPAC Name

N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-chlorophenyl)carbamimidic acid

Traditional Name

irgasan

SMILES

OC(NC1=CC=C(Cl)C=C1)=NC1=CC(=C(Cl)C=C1)C(F)(F)F

InChI Identifier

InChI=1S/C14H9Cl2F3N2O/c15-8-1-3-9(4-2-8)20-13(22)21-10-5-6-12(16)11(7-10)14(17,18)19/h1-7H,(H2,20,21,22)

InChI Key

ZFSXZJXLKAJIGS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

Trifluoromethylbenzene
N-phenylurea
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Urea
Carbonic acid derivative
Alkyl fluoride
Organonitrogen compound
Organofluoride
Organochloride
Organohalogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.0017 g/L	ALOGPS
logP	4.79	ALOGPS
logP	4.82	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	-6.3	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	44.62 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	82.39 m³·mol⁻¹	ChemAxon
Polarizability	30.15 Å³	ChemAxon
Number of Rings	2	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0209000000-8945f6e76280ba6856cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-0934000000-295aaacd50c594f29c9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fi1-3920000000-c06d6400b9ec138c4f21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002e-0917000000-888755e1c390b4386b04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-0911000000-9b6a27c237ead35838bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-0900000000-878ca2d2e0198698e2de	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

Not Available

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

Halocarban

Chemspider ID

Not Available

ChEBI ID

135477

PubChem Compound ID

9719

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=30033524

Cloflucarban (CHEM019916)

Structure for CHEM019916: Cloflucarban