Dichlorphenamide (CHEM016667)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:39:52 UTC
Update Date2016-11-09 01:15:26 UTC
Accession NumberCHEM016667
Identification
Common NameDichlorphenamide
ClassSmall Molecule
DescriptionA carbonic anhydrase inhibitor that is used in the treatment of glaucoma.
Contaminant Sources
  • HMDB Contaminants - Urine
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3-Disulfamoyl-4,5-dichlorobenzeneChEBI
1,3-Disulfamyl-4,5-dichlorobenzeneChEBI
3,4-Dichloro-5-sulfamylbenzenesulfonamideChEBI
4,5-Dichloro-1,3-benzenedisulfonamideChEBI
4,5-Dichloro-1,3-disulfamoylbenzeneChEBI
4,5-Dichloro-benzene-1,3-disulfonic acid diamideChEBI
4,5-Dichloro-m-benzenedisulfonamideChEBI
4,5-DICHLOROBENZENE-1,3-disulfonamideChEBI
DichlofenamideChEBI
DichlorophenamideChEBI
DiclofenamidaChEBI
DiclofenamidumChEBI
DiclofenamideKegg
DaranideKegg
KeveyisKegg
1,3-Disulphamoyl-4,5-dichlorobenzeneGenerator
1,3-Disulphamyl-4,5-dichlorobenzeneGenerator
3,4-Dichloro-5-sulphamylbenzenesulphonamideGenerator
4,5-Dichloro-1,3-benzenedisulphonamideGenerator
4,5-Dichloro-1,3-disulphamoylbenzeneGenerator
4,5-Dichloro-benzene-1,3-disulfonate diamideGenerator
4,5-Dichloro-benzene-1,3-disulphonate diamideGenerator
4,5-Dichloro-benzene-1,3-disulphonic acid diamideGenerator
4,5-Dichloro-m-benzenedisulphonamideGenerator
4,5-DICHLOROBENZENE-1,3-disulphonamideGenerator
4,5-Dicholorobenzene-1,3-disulfonamideHMDB
DichlorphenamidHMDB
DiclofenamidHMDB
GlauconideHMDB
Llorens brand OF dichlorphenamideHMDB
Merck brand OF dichlorphenamideHMDB
DichlorphenamideChEBI
Chemical FormulaC6H6Cl2N2O4S2
Average Molecular Mass305.159 g/mol
Monoisotopic Mass303.915 g/mol
CAS Registry Number120-97-8
IUPAC Name4,5-dichlorobenzene-1,3-disulfonamide
Traditional Namedichlorphenamide
SMILESNS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
InChI IdentifierInChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)
InChI KeyGJQPMPFPNINLKP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentBenzenesulfonamides
Alternative Parents
Substituents
  • Benzenesulfonamide
  • Benzenesulfonyl group
  • 1,2-dichlorobenzene
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Organosulfonic acid amide
  • Aminosulfonyl compound
  • Sulfonyl
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organohalogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organochloride
  • Organosulfur compound
  • Organic oxygen compound
  • Organic oxide
  • 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 Solubility0.4 g/LALOGPS
logP0.92ALOGPS
logP0.39ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)7.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area120.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity59.98 m³·mol⁻¹ChemAxon
Polarizability25.04 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00fr-1190000000-05ac58ca7b0d878559c9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000000-96143650a7f633efcdfbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0019000000-bbe52404fad8ebabeb95Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-0290000000-935d4eff121cbb4795c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-a20a034f8bd3c1f4b339Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0049000000-f461bd5e7ade13a53282Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9030000000-9d1ed58d3493bfa5183fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000000-8d75050dd71415eaf9faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0009000000-f64b00d41ed047f0fb8bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-8983000000-461cb533d39e20c65f2dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-d6c1371b615951a81592Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1009000000-07bb3898e1276ce9800dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-2fad48a6162984208029Spectrum
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 IDDB01144
HMDB IDHMDB0015275
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDI7A
Wikipedia LinkDichlorphenamide
Chemspider ID2930
ChEBI ID101085
PubChem Compound ID3038
Kegg Compound IDC07459
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Okada S, Izumi W, Murai M, Komatsu H, Ishimitsu S: [Diclofenamide Reference Standard (Control 891) of National Institute of Hygienic Sciences]. Eisei Shikenjo Hokoku. 1991;(109):148-50.
2. Tawil R, McDermott MP, Brown R Jr, Shapiro BC, Ptacek LJ, McManis PG, Dalakas MC, Spector SA, Mendell JR, Hahn AF, Griggs RC: Randomized trials of dichlorphenamide in the periodic paralyses. Working Group on Periodic Paralysis. Ann Neurol. 2000 Jan;47(1):46-53.