ContaminantDB: metabolite NOA 413163 of Trifloxystrobin

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:54:06 UTC

Update Date

2016-11-09 01:22:55 UTC

Accession Number

CHEM043434

Identification

Common Name

metabolite NOA 413163 of Trifloxystrobin

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-2-[({2-[(1E)-carboxy(methoxyimino)methyl]phenyl}methoxy)imino]-2-[3-(trifluoromethyl)phenyl]acetate	Generator

Chemical Formula

C₁₉H₁₅F₃N₂O₆

Average Molecular Mass

424.332 g/mol

Monoisotopic Mass

424.088 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2E)-2-[({2-[(1E)-carboxy(methoxyimino)methyl]phenyl}methoxy)imino]-2-[3-(trifluoromethyl)phenyl]acetic acid

Traditional Name

(2E)-[({2-[(1E)-carboxy(methoxyimino)methyl]phenyl}methoxy)imino][3-(trifluoromethyl)phenyl]acetic acid

SMILES

CO\N=C(\C(O)=O)C1=CC=CC=C1CO\N=C(\C(O)=O)C1=CC(=CC=C1)C(F)(F)F

InChI Identifier

InChI=1S/C19H15F3N2O6/c1-29-23-16(18(27)28)14-8-3-2-5-12(14)10-30-24-15(17(25)26)11-6-4-7-13(9-11)19(20,21)22/h2-9H,10H2,1H3,(H,25,26)(H,27,28)/b23-16+,24-15+

InChI Key

FNMBGDHYHINSHI-VDYLEKFBSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl fluoride
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	0.0021 g/L	ALOGPS
logP	3.23	ALOGPS
logP	4.38	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	2.75	ChemAxon
pKa (Strongest Basic)	-0.57	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.78 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	97.65 m³·mol⁻¹	ChemAxon
Polarizability	37.05 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	splash10-05di-0109500000-62d3cead27a12942bd89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fs-0219000000-e1e065d1fa9673e6c658	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9733000000-abd8ebd18ee197f4d3c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0004900000-d06a0b59e74f00d1a984	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-8869100000-4fa3261c8e0eb1b5697d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002b-3901000000-0993f59df08854231327	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

Not Available

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

metabolite NOA 413163 of Trifloxystrobin (CHEM043434)

Structure for CHEM043434: metabolite NOA 413163 of Trifloxystrobin