ContaminantDB: Haloxyfop-P

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:20:18 UTC

Update Date

2016-11-09 01:23:00 UTC

Accession Number

CHEM043843

Identification

Common Name

Haloxyfop-P

Class

Small Molecule

Description

A monocarboxylic acid that is 2-phenoxypropanoic acid in which the hydrogen at the para position of the phenyl ring has been replaced by a oxy group.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propionic acid	ChEBI
(RS)-2-[4-(3-Chloro-5-trifluoromethyl-2-pyridyloxy)phenoxy]propionic acid	Kegg
2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propionate	Generator
(RS)-2-[4-(3-Chloro-5-trifluoromethyl-2-pyridyloxy)phenoxy]propionate	Generator
2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate	Generator
2-(4-((3-Chloro-5-(trifluoromethyl)-2-pyridinyl)oxy)phenoxy)propanoic acid	MeSH
Haloxyfop sodium salt	MeSH
2-[4-[3-chloro-5-(Trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate	Generator
Haloxyfop	MeSH

Chemical Formula

C₁₅H₁₁ClF₃NO₄

Average Molecular Mass

361.700 g/mol

Monoisotopic Mass

361.033 g/mol

CAS Registry Number

95977-29-0

IUPAC Name

2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid

Traditional Name

haloxyfop

SMILES

CC(OC1=CC=C(OC2=C(Cl)C=C(C=N2)C(F)(F)F)C=C1)C(O)=O

InChI Identifier

InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)

InChI Key

GOCUAJYOYBLQRH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aryloxyphenoxypropionic acids. These are aromatic compounds containing a phenoxypropionic acid that is para-substituted with an aryl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

2-phenoxypropionic acids

Direct Parent

Aryloxyphenoxypropionic acids

Alternative Parents

Substituents

Aryloxyphenoxypropionic acid
Diaryl ether
Phenoxyacetate
Phenoxy compound
Phenol ether
Alkyl aryl ether
Aryl chloride
Aryl halide
Pyridine
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organochloride
Organohalogen compound
Alkyl halide
Organic oxide
Alkyl fluoride
Organic nitrogen compound
Carbonyl group
Organofluoride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ether (CHEBI:365 )
Phenoxy herbicides (C04871 )

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	0.01 g/L	ALOGPS
logP	3.83	ALOGPS
logP	4.22	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	2.78	ChemAxon
pKa (Strongest Basic)	-0.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	78.28 m³·mol⁻¹	ChemAxon
Polarizability	29.92 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-3393000000-7c2ab22e293fb0675951	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 (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-014m-9320000000-f1f50b200f3779360c03	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00kf-9250000000-87fc10ad975fb808fb49	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-000i-0090000000-edd6735289946e08e4b7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-000i-1090000000-5dcab737dd42fe21dd6b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0006-9160000000-f7ef78497c8b3bbca3e2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-006y-9341000000-0b060e1dc701bde222af	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-0029000000-c9497fa3ac4df719a960	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-03di-0009000000-686ad6713e15c5e2d30b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-1129000000-0f7e91bfdab8dd3fe47c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-03di-0009000000-6076257155b0f501b2f5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0002-1900000000-3c5a3968d58495dda4d3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0002-1930000000-9928fbde7fd8a52b447b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-0uki-3490000000-8a31327ae6c6d86cd04d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-000i-0090000000-aadca5310fba5aff789a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00kf-9270000000-f8da69241c579adfbb15	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-000i-0093000000-1834a8d6c0aeeff99e5a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-000f-6292000000-56d0b936d19c6bcc355d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-052b-0900000000-3af903c0f43169757000	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0aba-0900000000-7496ec049c30b62658f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-0019000000-979666f5918d81b87b3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-4189000000-802808fcc412179e3098	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-6970000000-b02e76770ae368410d3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0019000000-41ee5fbfc8b94b011d08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01w0-0279000000-7c1f6f847faf3bf0273b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-1930000000-3c733e453a855d76741e	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

136694

PubChem Compound ID

50895

Kegg Compound ID

C04871

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Haloxyfop-P (CHEM043843)

Structure for CHEM043843: Haloxyfop-P