Record Information
Version1.0
Creation Date2016-05-25 02:33:39 UTC
Update Date2016-10-28 10:01:23 UTC
Accession NumberCHEM020898
Identification
Common NameChlorine dioxide
ClassSmall Molecule
Description
Contaminant Sources
  • Disinfection Byproducts
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
(OClO)(.)ChEBI
[ClO2](.)ChEBI
Chlorine dioxideChEBI
Chlorine peroxideChEBI
O2CL(.)ChEBI
Chlorine oxide (clo2)HMDB
Chlorine oxide?HMDB
ChloroperoxylHMDB
Chlorous acidHMDB
e926HMDB
MicroClearMeSH
RenNew-DMeSH
TristelMeSH
Chlorine dioxide, 17O-labeledMeSH
Chlorine dioxide, 35CL-labeledMeSH
Chlorine dioxide, 37CL-labeledMeSH
AseptrolMeSH
DioxiClearMeSH
Chlorine dioxide, 37CL,1-(18)O-labeledMeSH
AlcideMeSH
Chlorine dioxide, 35CL,1-(18)O-labeledMeSH
Chlorine dioxide, monohydrateMeSH
Chemical FormulaClO2
Average Molecular Mass67.452 g/mol
Monoisotopic Mass66.959 g/mol
CAS Registry NumberNot Available
IUPAC Namechloryl
Traditional Namechlorine dioxide
SMILESO=[Cl]=O
InChI IdentifierInChI=1S/ClO2/c2-1-3
InChI KeyOSVXSBDYLRYLIG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as non-metal chlorites. These are inorganic non-metallic compounds containing a chlorite as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal chlorites
Direct ParentNon-metal chlorites
Alternative Parents
Substituents
  • Non-metal chlorite
  • Inorganic oxide
Molecular FrameworkNot Available
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 Solubility672 g/LALOGPS
logP-1.3ALOGPS
logP0.26ChemAxon
logS0.99ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity9.02 m³·mol⁻¹ChemAxon
Polarizability3.79 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
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 IDDB12453
HMDB IDHMDB0034826
FooDB IDFDB013387
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkChlorine dioxide
Chemspider ID23251
ChEBI ID29415
PubChem Compound ID24870
Kegg Compound IDC18368
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.