COCOA WITH DIOCTYL SODIUM SULFOSUCCINATE (CHEM005196)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:59:07 UTC
Update Date2016-11-09 01:09:30 UTC
Accession NumberCHEM005196
Identification
Common NameCOCOA WITH DIOCTYL SODIUM SULFOSUCCINATE
ClassSmall Molecule
DescriptionThe sodium salt of diclofenac.
Contaminant Sources
  • EAFUS Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens Group 2B
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(O-(2,6-Dichloroanilino)phenyl)acetic acid monosodium saltChEBI
(O-(2,6-Dichloroanilino)phenyl)acetic acid sodium saltChEBI
2-((2,6-Dichlorophenyl)amino)benzeneacetic acid monosodium saltChEBI
Sodium (O-((2,6-dichlorophenyl)amino)phenyl)acetateChEBI
Sodium (O-(2,6-dichloroanilino)phenyl)acetateChEBI
Sodium diclofenacChEBI
SolarazeKegg
VoltarenKegg
(O-(2,6-Dichloroanilino)phenyl)acetate monosodium saltGenerator
(O-(2,6-Dichloroanilino)phenyl)acetate sodium saltGenerator
2-((2,6-Dichlorophenyl)amino)benzeneacetate monosodium saltGenerator
Sodium (O-((2,6-dichlorophenyl)amino)phenyl)acetic acidGenerator
Sodium (O-(2,6-dichloroanilino)phenyl)acetic acidGenerator
Diclofenac potassiumMeSH
Diclonate PMeSH
DicrofenacMeSH
NovapirinaMeSH
OrthofenMeSH
OrthophenMeSH
Diclofenac, sodiumMeSH
FeloranMeSH
SR 38MeSH
SR-38MeSH
DichlofenalMeSH
DiclofenacMeSH
DiclophenacMeSH
OrtofenMeSH
VoltarolMeSH
Chemical FormulaC14H10Cl2NNaO2
Average Molecular Mass318.130 g/mol
Monoisotopic Mass316.999 g/mol
CAS Registry Number977038-67-7
IUPAC Namesodium 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetate
Traditional Namesodium diclofenac(1-)
SMILES[Na+].[O-]C(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
InChI IdentifierInChI=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 KeyKPHWPUGNDIVLNH-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
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 FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0048 g/LALOGPS
logP4.75ALOGPS
logP4.26ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)4ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.16 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity86.3 m³·mol⁻¹ChemAxon
Polarizability27.62 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01dj-0093000000-ec15020bf39389b34080Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-0090000000-95e0117ee87e73add8e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0wvi-5490000000-95dea12c048c839ef488Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0039000000-c18bca80c357cb0f3f6fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0098000000-da31f34e4a3afd6c3931Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0290000000-b6a1558b87939732cdd2Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDBSALT000466
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDiclofenac
Chemspider IDNot Available
ChEBI ID4509
PubChem Compound ID27194
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1502708