ContaminantDB: Diflufenzopyr

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:20:09 UTC

Update Date

2016-11-09 01:15:35 UTC

Accession Number

CHEM017428

Identification

Common Name

Diflufenzopyr

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(1E)-1-({[(3,5-difluorophenyl)-C-hydroxycarbonimidoyl]amino}imino)ethyl]pyridine-3-carboxylate	Generator
Diflufenzopyr	MeSH
Diflufenzopyr-na	MeSH
Sodium 2-(1-(4-(3,5-difluorophenyl)semicarbazono)ethyl)nicotinate	MeSH

Chemical Formula

C₁₅H₁₂F₂N₄O₃

Average Molecular Mass

334.283 g/mol

Monoisotopic Mass

334.088 g/mol

CAS Registry Number

109293-97-2

IUPAC Name

2-[(1E)-1-({[(3,5-difluorophenyl)-C-hydroxycarbonimidoyl]amino}imino)ethyl]pyridine-3-carboxylic acid

Traditional Name

2-[(1E)-1-({[(3,5-difluorophenyl)-C-hydroxycarbonimidoyl]amino}imino)ethyl]pyridine-3-carboxylic acid

SMILES

C\C(=N/NC(O)=NC1=CC(F)=CC(F)=C1)C1=C(C=CC=N1)C(O)=O

InChI Identifier

InChI=1S/C15H12F2N4O3/c1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11/h2-7H,1H3,(H,22,23)(H2,19,21,24)/b20-8+

InChI Key

IRJQWZWMQCVOLA-DNTJNYDQSA-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

N-phenylurea
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Semicarbazone
Pyridine
Heteroaromatic compound
Semicarbazide
Carbonic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.029 g/L	ALOGPS
logP	1.51	ALOGPS
logP	2.34	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	2.42	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.17 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	93.05 m³·mol⁻¹	ChemAxon
Polarizability	30.24 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	splash10-000i-0912000000-f47ec3fae4638d226260	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pbj-0911000000-9af164d2a7c0f85c03e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-3900000000-4e8ccc6b257e514bcfbd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-0922000000-84e7cc5e3e208453ddbd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-0910000000-d9b30ab13ff52a5b2bde	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zis-1900000000-742e8fea129140129f1d	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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

6125184

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Diflufenzopyr (CHEM017428)

Structure for CHEM017428: Diflufenzopyr