ContaminantDB: 3,6-Dichloro-2-methoxybenzoic acid, sodium salt

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:42:37 UTC

Update Date

2016-11-09 01:09:20 UTC

Accession Number

CHEM004366

Identification

Common Name

3,6-Dichloro-2-methoxybenzoic acid, sodium salt

Class

Small Molecule

Description

Not Available

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium 3,6-dichloro-2-methoxybenzoic acid	Generator

Chemical Formula

C₈H₅Cl₂NaO₃

Average Molecular Mass

243.010 g/mol

Monoisotopic Mass

241.951 g/mol

CAS Registry Number

1982-69-0

IUPAC Name

sodium 3,6-dichloro-2-methoxybenzoate

Traditional Name

sodium 3,6-dichloro-2-methoxybenzoate

SMILES

[Na+].COC1=C(Cl)C=CC(Cl)=C1C([O-])=O

InChI Identifier

InChI=1S/C8H6Cl2O3.Na/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;/h2-3H,1H3,(H,11,12);/q;+1/p-1

InChI Key

HLZCHRAMVPCKDU-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

O-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

2,5-dichlorobenzoic acid
O-methoxybenzoic acid or derivatives
2-halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
2-halobenzoic acid
3-halobenzoic acid
Halobenzoic acid
Benzoic acid
Anisole
Methoxybenzene
Benzoyl
Phenol ether
1-carboxy-2-haloaromatic compound
1,4-dichlorobenzene
Phenoxy compound
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Vinylogous halide
Carboxylic acid salt
Organic alkali metal salt
Organic metal halide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Organohalogen compound
Organochloride
Organooxygen compound
Organic salt
Organic sodium salt
Hydrocarbon derivative
Organic oxide
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	0.39 g/L	ALOGPS
logP	2.76	ALOGPS
logP	2.68	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.54	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.36 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	60.22 m³·mol⁻¹	ChemAxon
Polarizability	18.63 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0006-0090000000-48dbfeb5428c5aa60e17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f6x-0290000000-f2eb271e2bc1e102b689	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-7920000000-d054f66cfc7d332ac43e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-124d5d212244ca16a56d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0390000000-dc37b36f1df389d83bad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-1970000000-27e6ec90c64dfae8ed06	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

16119

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

3,6-Dichloro-2-methoxybenzoic acid, sodium salt (CHEM004366)

Structure for CHEM004366: 3,6-Dichloro-2-methoxybenzoic acid, sodium salt