Record Information
Version1.0
Creation Date2016-05-19 04:38:32 UTC
Update Date2016-11-09 01:15:06 UTC
Accession NumberCHEM014908
Identification
Common NameIodoethane
ClassSmall Molecule
DescriptionAn iodoalkane that is ethane substituted by an iodo group.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Ethyl iodideChEBI
MonoiodoethaneChEBI
Chemical FormulaC2H5I
Average Molecular Mass155.966 g/mol
Monoisotopic Mass155.944 g/mol
CAS Registry Number75-03-6
IUPAC Nameiodoethane
Traditional Nameethyl iodide
SMILESCCI
InChI IdentifierInChI=1S/C2H5I/c1-2-3/h2H2,1H3
InChI KeyHVTICUPFWKNHNG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organoiodides. Organoiodides are compounds containing a chemical bond between a carbon atom and an iodine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganoiodides
Sub ClassNot Available
Direct ParentOrganoiodides
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organoiodide
  • Alkyl iodide
  • Alkyl halide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility4.88 g/LALOGPS
logP2.29ALOGPS
logP1.81ChemAxon
logS-1.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity24.29 m³·mol⁻¹ChemAxon
Polarizability9.35 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-446a400bad3cd3f80bfeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-446a400bad3cd3f80bfeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-1900000000-3787552271370b4744efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-6e2d18814fcea6b4639bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1900000000-43f21609e7547e3869bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-2900000000-620fc01ed63b8c686ff9Spectrum
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 IDIODOETHANE
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkIodoethane
Chemspider IDNot Available
ChEBI ID42487
PubChem Compound ID6340
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=24061544
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24188839