Sulconazole nitrate (CHEM018352)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:10:50 UTC
Update Date2016-11-09 01:15:47 UTC
Accession NumberCHEM018352
Identification
Common NameSulconazole nitrate
ClassSmall Molecule
DescriptionSulconazole (trade name Exelderm) is an antifungal medication of the imidazole class. It is available as a cream or solution to treat skin infections such as athlete's foot, ringworm, jock itch, and sun fungus. Although not used commercially for insect control, sulconazole nitrate exhibits a strong anti-feeding effect on the keratin-digesting Australian carpet beetle larvae Anthrenocerus australis.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
ExeldermKegg
Sulconazole nitric acidGenerator
SulconazoleMeSH
Sulconazole mononitrateMeSH
MykMeSH
1-(beta-(4''-Chlorobenzylthio)-2'4'-dichlorophenethyl)imidazoleMeSH
Sulconazole, mononitrate, (+-)-isomerMeSH
1-[2-[(4-Chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitrateGenerator
1-[2-[(4-Chlorophenyl)methylsulphanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitrateGenerator
1-[2-[(4-Chlorophenyl)methylsulphanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acidGenerator
Sulconazole nitrateMeSH
1-(2-{[(4-chlorophenyl)methyl]sulfanyl}-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole
nitrate
1-(2-{[(4-chlorophenyl)methyl]sulphanyl}-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole
nitric acid
1-(2-{[(4-chlorophenyl)methyl]sulfanyl}-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole; nitrateGenerator
1-(2-{[(4-chlorophenyl)methyl]sulphanyl}-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole; nitrateGenerator
1-(2-{[(4-chlorophenyl)methyl]sulphanyl}-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole; nitric acidGenerator
Chemical FormulaC18H16Cl3N3O3S
Average Molecular Mass460.750 g/mol
Monoisotopic Mass458.998 g/mol
CAS Registry Number61318-91-0
IUPAC Name1-(2-{[(4-chlorophenyl)methyl]sulfanyl}-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole; nitric acid
Traditional Namenitric acid; sulconazole
SMILESON(=O)=O.ClC1=CC=C(CSC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
InChI IdentifierInChI=1S/C18H15Cl3N2S.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4)
InChI KeyCRKGMGQUHDNAPB-UHFFFAOYSA-N
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
  • 1,3-dichlorobenzene
  • Aryl chloride
  • Aryl halide
  • N-substituted imidazole
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Organic nitrate
  • Organic nitro compound
  • Organic nitric acid
  • Organic nitric acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Thioether
  • Sulfenyl compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organohalogen compound
  • Organopnictogen compound
  • Organochloride
  • Organonitrogen compound
  • Organosulfur compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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 Solubility0.0013 g/LALOGPS
logP5.72ALOGPS
logP6.06ChemAxon
logS-5.5ALOGPS
pKa (Strongest Basic)6.78ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity104.37 m³·mol⁻¹ChemAxon
Polarizability39.96 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-004i-3911100000-e6c72ac77db5e416e7cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000900000-a7c94cc5582080a2696fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000900000-a7c94cc5582080a2696fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000900000-a7c94cc5582080a2696fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-13c90cb5092e4b2ffc22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000900000-13c90cb5092e4b2ffc22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000900000-13c90cb5092e4b2ffc22Spectrum
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 IDDBSALT001375
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 LinkSulconazole
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID65495
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available