4,5-Dichloro-3H-1,3-dithiol-2-one (CHEM003863)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (2)XML
Record Information
Version1.0
Creation Date2014-09-11 05:21:46 UTC
Update Date2026-04-16 22:22:13 UTC
Accession NumberCHEM003863
Identification
Common Name4,5-Dichloro-3H-1,3-dithiol-2-one
ClassSmall Molecule
Description4,5-Dichloro-3H-1,3-dithiol-2-one is a fda approved slimicide for use in food-contact paper and paperboard.
Contaminant Sources
  • FooDB Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Food Additive
  • Food Toxin
  • Metabolite
  • Organic Compound
  • Organochloride
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4,5-dichloro-1,2-Dithia-4-cyclopenten-3-oneHMDB
4,5-dichloro-1,2-DithiacyclopentenoneHMDB
4,5-dichloro-1,2-Dithiol-2-oneHMDB
4,5-dichloro-1,2-Dithiol-3-oneHMDB, MeSH
4,5-dichloro-3-oxo-1,2-DithioleHMDB
4,5-dichloro-3H-1,2-Dithiol-3-oneHMDB
4,5-dichloro-3H-1,2-Dithiole-3-oneHMDB
dichloro-1,2-Dithiol-3-oneHMDB
DichlorodithioloneHMDB
Chemical FormulaC3Cl2OS2
Average Molecular Mass187.068 g/mol
Monoisotopic Mass185.877 g/mol
CAS Registry Number1192-52-5
IUPAC Namedichloro-3H-1,2-dithiol-3-one
Traditional Namedichloro-1,2-dithiol-3-one
SMILESClC1=C(Cl)C(=O)SS1
InChI IdentifierInChI=1S/C3Cl2OS2/c4-1-2(5)7-8-3(1)6
InChI KeyQGSRKGWCQSATCL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride functional group.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAryl halides
Sub ClassAryl chlorides
Direct ParentAryl chlorides
Alternative Parents
Substituents
  • 1,2-dithiole-3-one
  • Aryl chloride
  • Heteroaromatic compound
  • Vinylogous halide
  • Dithiole
  • 1,2-dithiole
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point61 °C
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.99 g/LALOGPS
logP2.22ALOGPS
logP2.96ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity48.91 m³·mol⁻¹ChemAxon
Polarizability14.34 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-2900000000-982a924c03859d0e6885Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-f69d81a643f98cb33b77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-f69d81a643f98cb33b77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0900000000-f69d81a643f98cb33b77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-aa9612aa1e7cce874b78Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-aa9612aa1e7cce874b78Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0900000000-aa9612aa1e7cce874b78Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-8765fbba636c0507f944Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-8765fbba636c0507f944Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dr-7900000000-ea182e329020e6a2639eSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0033151
FooDB IDFDB011156
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID13847
ChEBI IDNot Available
PubChem Compound ID14503
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.