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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:12:23 UTC
Update Date2021-09-26 23:15:33 UTC
HMDB IDHMDB0258569
Secondary Accession NumbersNone
Metabolite Identification
Common NameSulconazole
DescriptionSulconazole belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. Based on a literature review a significant number of articles have been published on Sulconazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulconazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulconazole is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
ExeldermChEMBL, MeSH
1-{2-[(4-chlorobenzyl)sulphanyl]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazoleGenerator
1-(beta-(4''-Chlorobenzylthio)-2'4'-dichlorophenethyl)imidazoleMeSH
MykMeSH
Sulconazole mononitrateMeSH
Sulconazole nitrateMeSH
Sulconazole, mononitrate, (+-)-isomerMeSH
Chemical FormulaC18H15Cl3N2S
Average Molecular Weight397.74
Monoisotopic Molecular Weight396.0021528
IUPAC Name1-(2-{[(4-chlorophenyl)methyl]sulfanyl}-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole
Traditional Namesulconazole
CAS Registry NumberNot Available
SMILES
ClC1=CC=C(CSC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
InChI Identifier
InChI=1S/C18H15Cl3N2S/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/h1-9,12,18H,10-11H2
InChI KeyAFNXATANNDIXLG-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
  • Heteroaromatic compound
  • Imidazole
  • Azacycle
  • Organoheterocyclic compound
  • Dialkylthioether
  • Thioether
  • Sulfenyl compound
  • Organohalogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organochloride
  • Organonitrogen compound
  • Organosulfur compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
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
Polarizability39.57 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+190.11930932474
DeepCCS[M-H]-187.4930932474
DeepCCS[M-2H]-222.16430932474
DeepCCS[M+Na]+198.45530932474
AllCCS[M+H]+184.132859911
AllCCS[M+H-H2O]+181.432859911
AllCCS[M+NH4]+186.632859911
AllCCS[M+Na]+187.332859911
AllCCS[M-H]-170.732859911
AllCCS[M+Na-2H]-169.832859911
AllCCS[M+HCOO]-169.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SulconazoleClC1=CC=C(CSC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C14177.8Standard polar33892256
SulconazoleClC1=CC=C(CSC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C12967.5Standard non polar33892256
SulconazoleClC1=CC=C(CSC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C13136.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sulconazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-004u-2691000000-898b6e02c53a85cf5dee2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulconazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulconazole 10V, Positive-QTOFsplash10-000b-0197000000-548a74dc6fed7258ec082017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulconazole 20V, Positive-QTOFsplash10-0609-3594000000-132e2e02fd35650d97882017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulconazole 40V, Positive-QTOFsplash10-014i-9830000000-fd326e19ffa4f90565432017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulconazole 10V, Negative-QTOFsplash10-0006-1249000000-447a892a3050ffb016872017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulconazole 20V, Negative-QTOFsplash10-014r-9171000000-53a61f033bfd0d4406512017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulconazole 40V, Negative-QTOFsplash10-014l-9510000000-0a87a9400d8d3f7a0ab82017-07-26Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB06820
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5127
KEGG Compound IDC08076
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSulconazole
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID77776
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]