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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:04:05 UTC
Update Date2021-09-26 23:01:20 UTC
HMDB IDHMDB0250095
Secondary Accession NumbersNone
Metabolite Identification
Common NameChlorfenson
DescriptionChlorfenson belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid. Based on a literature review very few articles have been published on Chlorfenson. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chlorfenson is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chlorfenson 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
OvotranMeSH
4-Chlorophenyl 4-chlorobenzenesulfonateMeSH
OvexMeSH
4-Chlorophenyl 4-chlorobenzene-1-sulfonic acidGenerator
4-Chlorophenyl 4-chlorobenzene-1-sulphonateGenerator
4-Chlorophenyl 4-chlorobenzene-1-sulphonic acidGenerator
Chemical FormulaC12H8Cl2O3S
Average Molecular Weight303.161
Monoisotopic Molecular Weight301.957120226
IUPAC Name4-chlorophenyl 4-chlorobenzene-1-sulfonate
Traditional Namemitran
CAS Registry NumberNot Available
SMILES
ClC1=CC=C(OS(=O)(=O)C2=CC=C(Cl)C=C2)C=C1
InChI Identifier
InChI=1S/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H
InChI KeyRZXLPPRPEOUENN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct ParentBenzenesulfonate esters
Alternative Parents
Substituents
  • Benzenesulfonate ester
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • Phenoxy compound
  • Chlorobenzene
  • Halobenzene
  • Organosulfonic acid ester
  • Aryl chloride
  • Aryl halide
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organosulfur compound
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP3.5ALOGPS
logP4.4ChemAxon
logS-4.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity70.55 m³·mol⁻¹ChemAxon
Polarizability28.27 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
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 IDDB05377
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00043898
Chemspider ID6383
KEGG Compound IDC19024
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1760541
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 ]