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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:05:14 UTC
Update Date2021-09-26 23:01:22 UTC
HMDB IDHMDB0250113
Secondary Accession NumbersNone
Metabolite Identification
Common NameChloroethane
DescriptionEthyl chloride, also known as mono-chloroethane or C2H5CL, belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom. It is present in the environment as a result of human activity. Ethyl chloride is possibly neutral. Ethyl chloride is a potentially toxic compound. Chloroethane is eliminated from the body by pulmonary exhalation. Ethyl chloride, or chloroethane, has a chemical formula C2H5Cl. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chloroethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chloroethane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
1-ChloroethaneChEBI
Aethylii chloridumChEBI
AethylchloridChEBI
C2H5CLChEBI
ChloraethanChEBI
ChlorethylChEBI
EtClChEBI
mono-ChloroethaneChEBI
MonochlorethaneChEBI
MonochloroethaneChEBI
Muriatic etherChEBI
Chemirosa, cloretiloMeSH
Gebauer ethyl chlorideMeSH
Gebauer's ethyl chlorideMeSH
Chloride, ethylMeSH
Cloretilo chemirosaMeSH
WariActivMeSH
Chloraethyl dr. henningMeSH
Gebauers ethyl chlorideMeSH
Ethyl chlorideChEBI
Ern brand OF ethyl chlorideMeSH
Gebauer brand OF ethyl chlorideMeSH
Ritter brand OF ethyl chlorideMeSH
Henning walldorf brand OF ethyl chlorideMeSH
Chemical FormulaC2H5Cl
Average Molecular Weight64.514
Monoisotopic Molecular Weight64.007977867
IUPAC Namechloroethane
Traditional Nameethyl chloride
CAS Registry NumberNot Available
SMILES
CCCl
InChI Identifier
InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3
InChI KeyHRYZWHHZPQKTII-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganochlorides
Sub ClassNot Available
Direct ParentOrganochlorides
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.47ALOGPS
logP1.19ChemAxon
logS-0.66ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity16.06 m³·mol⁻¹ChemAxon
Polarizability6.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+121.11130932474
DeepCCS[M-H]-119.25530932474
DeepCCS[M-2H]-154.57630932474
DeepCCS[M+Na]+128.59630932474
AllCCS[M+H]+121.932859911
AllCCS[M+H-H2O]+117.432859911
AllCCS[M+NH4]+126.232859911
AllCCS[M+Na]+127.432859911
AllCCS[M-H]-176.332859911
AllCCS[M+Na-2H]-184.732859911
AllCCS[M+HCOO]-193.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ChloroethaneCCCl602.1Standard polar33892256
ChloroethaneCCCl414.1Standard non polar33892256
ChloroethaneCCCl416.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Chloroethane EI-B (Non-derivatized)splash10-004i-9000000000-189a942366091e0718c52017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chloroethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-4ebb55acce146f8b18b72021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chloroethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-004i-9000000000-11f0eb48855aebd378932014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroethane 10V, Positive-QTOFsplash10-014i-9000000000-344429f368435644d5232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroethane 20V, Positive-QTOFsplash10-014i-9000000000-ff8ba6a1cf5cd85d51e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroethane 40V, Positive-QTOFsplash10-016r-9000000000-8f9064b7e272fb20eda52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroethane 10V, Negative-QTOFsplash10-03di-9000000000-351a762c6fc3dee4c33c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroethane 20V, Negative-QTOFsplash10-03di-9000000000-2c33af82cafddccc3d562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroethane 40V, Negative-QTOFsplash10-03di-9000000000-97065b07abf1a3f8c6ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroethane 10V, Positive-QTOFsplash10-014i-9000000000-34ef963de96f69d59b372021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroethane 20V, Positive-QTOFsplash10-014i-9000000000-ccbcadecc1a8a92cafbb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroethane 40V, Positive-QTOFsplash10-03fr-9000000000-2bf56a2252ff6edcbcf82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroethane 10V, Negative-QTOFsplash10-03di-9000000000-23a70a049fbaf7901cd42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroethane 20V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroethane 40V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB13259
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC18248
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChloroethane
METLIN IDNot Available
PubChem Compound6337
PDB IDNot Available
ChEBI ID47554
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]