4,5-Dichloro-2-octyl-3(2H)-isothiazolone (CHEM017337)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:15:15 UTC
Update Date2016-11-09 01:15:34 UTC
Accession NumberCHEM017337
Identification
Common Name4,5-Dichloro-2-octyl-3(2H)-isothiazolone
ClassSmall Molecule
DescriptionA 1,2-thiazole that is 1,2-thiazol-3(2H)-one substituted by chloro groups at positions 4 and 5 and an octyl group at position 2. It is used as a fungicide.
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
DCOITChEBI
DichlorooctylisothiazolinoneChEBI
Kathon 930ChEBI
4,5-Dichloro-2-(N-octyl)-3(2H)-isothiazoloneMeSH
Sea-nine 211MeSH
4,5-Dichloro-2-N-octyl-4-isothiazolin-3-oneMeSH
Sea nine 211MeSH
Chemical FormulaC11H17Cl2NOS
Average Molecular Mass282.220 g/mol
Monoisotopic Mass281.041 g/mol
CAS Registry Number64359-81-5
IUPAC Name4,5-dichloro-2-octyl-2,3-dihydro-1,2-thiazol-3-one
Traditional Name4,5-dichloro-2-octyl-1,2-thiazol-3-one
SMILESCCCCCCCCN1SC(Cl)=C(Cl)C1=O
InChI IdentifierInChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
InChI KeyPORQOHRXAJJKGK-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
  • Aryl chloride
  • Azole
  • Thiazole
  • Vinylogous halide
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.0045 g/LALOGPS
logP4.57ALOGPS
logP5.11ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity81.59 m³·mol⁻¹ChemAxon
Polarizability29.81 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0490000000-ffc4f5a785b32196fa90Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2900000000-65aebdccfb185ea4636cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-15cc93c4fdc6c8c4caffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0190000000-4369da31550ae4d6aeecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0290000000-00e411be80793d0fcb51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01c0-8900000000-f210fc7b54e4e2c8055dSpectrum
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 IDNot Available
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 LinkNot Available
Chemspider IDNot Available
ChEBI ID83518
PubChem Compound ID91688
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24850171