ContaminantDB: Triflumuron

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:11:22 UTC

Update Date

2016-11-09 01:14:45 UTC

Accession Number

CHEM013296

Identification

Common Name

Triflumuron

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(O-Chlorobenzoyl)-3-(p-(trifluoromethoxy)phenyl)urea	ChEBI
2-Chloro-N-({[4-(trifluoromethoxy)phenyl]amino}carbonyl)benzamide	ChEBI
Trifluron	ChEBI
1-(4-Trifluoromethoxyphenyl)-3-(2-chlorobenzoyl)urea	MeSH
2-chloro-N-(4-(Trifluoromethoxy)phenylaminocarbonyl)benzamide	MeSH
Alsystin	MeSH
BAY sir 8514	MeSH
BAY VI 7533	MeSH
BAY-sir 8514	MeSH
BAY-sir-8514	MeSH
Triflumuron	MeSH

Chemical Formula

C₁₅H₁₀ClF₃N₂O₃

Average Molecular Mass

358.700 g/mol

Monoisotopic Mass

358.033 g/mol

CAS Registry Number

64628-44-0

IUPAC Name

3-[(2-chlorophenyl)(hydroxy)methylidene]-1-[4-(trifluoromethoxy)phenyl]urea

Traditional Name

3-[(2-chlorophenyl)(hydroxy)methylidene]-1-[4-(trifluoromethoxy)phenyl]urea

SMILES

OC(=NC(=O)NC1=CC=C(OC(F)(F)F)C=C1)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)

InChI Key

XAIPTRIXGHTTNT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-benzoyl-n'-phenylureas. These are n-acyl-phenylureas that have the acyl group substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-benzoyl-N'-phenylureas

Alternative Parents

Substituents

N-benzoyl-n'-phenylurea
Halobenzoic acid or derivatives
2-halobenzoic acid or derivatives
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Vinylogous halide
Trihalomethane
Urea
Carbonic acid derivative
Carboxylic acid derivative
Alkyl fluoride
Organofluoride
Organochloride
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Halomethane
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:39388 )
aromatic ether (CHEBI:39388 )
monochlorobenzenes (CHEBI:39388 )
benzoylurea insecticide (CHEBI:39388 )
Pesticides (C18615 )

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	0.0018 g/L	ALOGPS
logP	3.8	ALOGPS
logP	5.12	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	6.42	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	78.03 m³·mol⁻¹	ChemAxon
Polarizability	31.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	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	splash10-004i-2900000000-0b364dde12c324b54858	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-052r-0900000000-9760c8e815c17d205558	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-0900000000-b621808e928bf67d67a8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-003r-9700000000-1bf5136b34284dd5a32d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-001i-9100000000-deb283bb4ac80f88aaae	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0ufr-0900000000-d7cb99f8da64bf1b785a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0udi-0900000000-496af779c0ec8a69e054	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-001i-9000000000-576b23620bb7a1b5e127	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-001i-9000000000-841236b4ae1dcd0a394d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-003r-9700000000-5c3f9cc21adb8bc153be	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0udi-0900000000-586c03afe72835283ee4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0a4i-0904000000-bcf2ecfc82a81bac7e58	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0ufr-0900000000-a6af3a4ecbf287557b7a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-000i-0900000000-41ad07bccd76c4634f42	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-000i-0900000000-d5edf36a483040f6fe49	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-003r-9600000000-5c9a4328400243936109	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-001i-9200000000-d99932cbd448fa5a1a92	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-001i-9000000000-0cbe1dd87e24b35c2260	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0729000000-f963db94b7d0c8db37c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0901000000-148e38b005ec64d529a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-1900000000-037128c7317ba0da9576	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6r-0918000000-f396998144119bab7fd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kdi-1921000000-734a647c5190fd12116b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-5910000000-07b3d7455f441dcca0de	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

HMDB0259200

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

Triflumuron

Chemspider ID

43172

ChEBI ID

39388

PubChem Compound ID

Not Available

Kegg Compound ID

C18615

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Triflumuron (CHEM013296)

Structure for CHEM013296: Triflumuron