ContaminantDB: Diflufenzopyr-sodium

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:15:30 UTC

Update Date

2016-11-09 01:15:34 UTC

Accession Number

CHEM017342

Identification

Common Name

Diflufenzopyr-sodium

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₅H₁₁F₂N₄NaO₃

Average Molecular Mass

356.265 g/mol

Monoisotopic Mass

356.070 g/mol

CAS Registry Number

109293-98-3

IUPAC Name

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

Traditional Name

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

SMILES

[Na+].C\C(=N/NC(O)=NC1=CC(F)=CC(F)=C1)C1=C(C=CC=N1)C([O-])=O

InChI Identifier

InChI=1S/C15H12F2N4O3.Na/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);/q;+1/p-1/b20-8+;

InChI Key

JUNDBKFAZXZKRA-MAFYXNADSA-M

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 halide
Semicarbazone
Pyridine
Aryl fluoride
Heteroaromatic compound
Semicarbazide
Carboxylic acid salt
Carbonic acid derivative
Organic metal halide
Azacycle
Organic alkali metal salt
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organofluoride
Organohalogen compound
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organic zwitterion
Organic salt
Carbonyl group
Organic sodium salt
Organic oxide
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	0.037 g/L	ALOGPS
logP	2.26	ALOGPS
logP	2.34	ChemAxon
logS	-4	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	2	ChemAxon
Polar Surface Area	110 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	103.88 m³·mol⁻¹	ChemAxon
Polarizability	29.85 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	splash10-0570-0911000000-b0bfae23afb4e06c16a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kft-0901000000-661ca44bac4c8e4f2797	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0532-2900000000-85891554301282d31db7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fb9-0936000000-50712c315788895c2579	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-0910000000-ec31e6aeb06edd6efcf0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-1900000000-9e24b76b83d753f947b3	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

16212416

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-sodium (CHEM017342)

Structure for CHEM017342: Diflufenzopyr-sodium