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Record Information
Version1.0
Creation Date2016-05-19 01:35:22 UTC
Update Date2016-11-09 01:09:17 UTC
Accession NumberCHEM004125
Identification
Common NameChloroethanol
ClassSmall Molecule
DescriptionA chloroethanol carrying a chloro substituent at position 2.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
2-Chloroethyl alcoholChEBI
beta-ChloroethanolChEBI
beta-Chloroethyl alcoholChEBI
Ethylene chlorohydrinChEBI
Glycol chlorohydrinChEBI
b-ChloroethanolGenerator
Β-chloroethanolGenerator
b-Chloroethyl alcoholGenerator
Β-chloroethyl alcoholGenerator
2-ChlorethanolMeSH
2 ChlorethanolMeSH
Alcohol, 2-chloroethylMeSH
Chlorohydrin, ethyleneMeSH
EthylenechlorhydrinMeSH
2 Chloroethyl alcoholMeSH
Chemical FormulaC2H5ClO
Average Molecular Mass80.510 g/mol
Monoisotopic Mass80.003 g/mol
CAS Registry Number107-07-3
IUPAC Name2-chloroethan-1-ol
Traditional Name2-chloroethanol
SMILESOCCCl
InChI IdentifierInChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2
InChI KeySZIFAVKTNFCBPC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassHalohydrins
Sub ClassChlorohydrins
Direct ParentChlorohydrins
Alternative Parents
Substituents
  • Chlorohydrin
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Alcohol
  • 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 Solubility502 g/LALOGPS
logP0ALOGPS
logP0.15ChemAxon
logS0.79ALOGPS
pKa (Strongest Acidic)14.86ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.6 m³·mol⁻¹ChemAxon
Polarizability7.34 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-001j-9000000000-b9a86cb1884ff0ca4275View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1)Not Available
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1)Not Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-7cf09c209838adb91fadView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-6637dccdc5eda4e914ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-8a25bb3c678861a1ff7fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-8b1e8ab7ae200c44a1e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01tc-9000000000-1e4b218c172eeeb2926bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-74ddbe4dbc17071f4ca8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-b78bab1d9aaf9f42a5bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-49da63999fce36878c51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-264ceaa086a15ceaefdfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-6f8137b4e1b1eb763442View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-c2fa753da65a4bac80a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-491770dbcc1df841e5c5View in MoNA
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 IDHMDB0245068
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link2-Chloroethanol
Chemspider ID21106015
ChEBI ID28200
PubChem Compound IDNot Available
Kegg Compound IDC06753
YMDB IDNot Available
ECMDB IDM2MDB004947
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=20056735
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21266185
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=767010
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=7766127
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=8462123