ContaminantDB: Benzenesulfonic acid, mono-C10-16-alkyl derivs., sodium salts

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:18:00 UTC

Update Date

2016-11-09 01:14:51 UTC

Accession Number

CHEM013763

Identification

Common Name

Benzenesulfonic acid, mono-C10-16-alkyl derivs., sodium salts

Class

Small Molecule

Description

The sodium salt of diclofenac.

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(O-(2,6-Dichloroanilino)phenyl)acetic acid monosodium salt	ChEBI
(O-(2,6-Dichloroanilino)phenyl)acetic acid sodium salt	ChEBI
2-((2,6-Dichlorophenyl)amino)benzeneacetic acid monosodium salt	ChEBI
Sodium (O-((2,6-dichlorophenyl)amino)phenyl)acetate	ChEBI
Sodium (O-(2,6-dichloroanilino)phenyl)acetate	ChEBI
Sodium diclofenac	ChEBI
Solaraze	Kegg
Voltaren	Kegg
(O-(2,6-Dichloroanilino)phenyl)acetate monosodium salt	Generator
(O-(2,6-Dichloroanilino)phenyl)acetate sodium salt	Generator
2-((2,6-Dichlorophenyl)amino)benzeneacetate monosodium salt	Generator
Sodium (O-((2,6-dichlorophenyl)amino)phenyl)acetic acid	Generator
Sodium (O-(2,6-dichloroanilino)phenyl)acetic acid	Generator
Diclofenac potassium	MeSH
Diclonate P	MeSH
Dicrofenac	MeSH
Novapirina	MeSH
Orthofen	MeSH
Orthophen	MeSH
Diclofenac, sodium	MeSH
Feloran	MeSH
SR 38	MeSH
SR-38	MeSH
Dichlofenal	MeSH
Diclofenac	MeSH
Diclophenac	MeSH
Ortofen	MeSH
Voltarol	MeSH

Chemical Formula

C₁₄H₁₀Cl₂NNaO₂

Average Molecular Mass

318.130 g/mol

Monoisotopic Mass

316.999 g/mol

CAS Registry Number

68081-81-2

IUPAC Name

sodium 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetate

Traditional Name

sodium diclofenac(1-)

SMILES

[Na+].[O-]C(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl

InChI Identifier

InChI=1S/C14H11Cl2NO2.Na/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1

InChI Key

KPHWPUGNDIVLNH-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

Aniline or substituted anilines
1,3-dichlorobenzene
Aryl chloride
Aryl halide
Amino acid or derivatives
Amino acid
Carboxylic acid salt
Organic metal halide
Carboxylic acid derivative
Organic alkali metal salt
Carboxylic acid
Monocarboxylic acid or derivatives
Secondary amine
Amine
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic zwitterion
Organic salt
Organic sodium salt
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic sodium salt (CHEBI:4509 )

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	0.0048 g/L	ALOGPS
logP	4.75	ALOGPS
logP	4.26	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.16 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	86.3 m³·mol⁻¹	ChemAxon
Polarizability	27.62 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	splash10-01dj-0093000000-ec15020bf39389b34080	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-0090000000-95e0117ee87e73add8e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0wvi-5490000000-95dea12c048c839ef488	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0039000000-c18bca80c357cb0f3f6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0098000000-da31f34e4a3afd6c3931	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0290000000-b6a1558b87939732cdd2	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

DBSALT000466

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

Diclofenac

Chemspider ID

Not Available

ChEBI ID

4509

PubChem Compound ID

27194

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1502708

Benzenesulfonic acid, mono-C10-16-alkyl derivs., sodium salts (CHEM013763)

Structure for CHEM013763: Benzenesulfonic acid, mono-C10-16-alkyl derivs., sodium salts