ContaminantDB: Acetic acid, [(3,5,6-trichloro-2-pyridinyl)oxy]-, ethyl ester

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:06:08 UTC

Update Date

2016-11-09 01:14:42 UTC

Accession Number

CHEM013015

Identification

Common Name

Acetic acid, [(3,5,6-trichloro-2-pyridinyl)oxy]-, ethyl ester

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Ethyl 2-[(3,5,6-trichloropyridin-2-yl)oxy]acetic acid	Generator

Chemical Formula

C₉H₈Cl₃NO₃

Average Molecular Mass

284.520 g/mol

Monoisotopic Mass

282.957 g/mol

CAS Registry Number

60825-27-6

IUPAC Name

ethyl 2-[(3,5,6-trichloropyridin-2-yl)oxy]acetate

Traditional Name

ethyl [(3,5,6-trichloropyridin-2-yl)oxy]acetate

SMILES

CCOC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=N1

InChI Identifier

InChI=1S/C9H8Cl3NO3/c1-2-15-7(14)4-16-9-6(11)3-5(10)8(12)13-9/h3H,2,4H2,1H3

InChI Key

KXAVVWXJUDQGDA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Halopyridines

Direct Parent

Polyhalopyridines

Alternative Parents

Substituents

Polyhalopyridine
Alkyl aryl ether
2-halopyridine
Aryl chloride
Aryl halide
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid derivative
Azacycle
Ether
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organochloride
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen 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	0.48 g/L	ALOGPS
logP	3.36	ALOGPS
logP	3.21	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	48.42 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	61.76 m³·mol⁻¹	ChemAxon
Polarizability	25.07 Å³	ChemAxon
Number of Rings	1	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	splash10-001j-1290000000-7332b3d04c33f0da8fa8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001a-4290000000-5d386adc6f3b44f52df9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mk-6910000000-e570b4b7d1fe43802a60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0041-5790000000-e9b39a97171355789015	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000b-2190000000-cd286d0ffb23d861f8b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-6910000000-c4c293fecefa93b6aa89	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

3085207

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

Acetic acid, [(3,5,6-trichloro-2-pyridinyl)oxy]-, ethyl ester (CHEM013015)

Structure for CHEM013015: Acetic acid, [(3,5,6-trichloro-2-pyridinyl)oxy]-, ethyl ester