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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:12:59 UTC
Update Date2021-09-26 23:11:20 UTC
HMDB IDHMDB0255987
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthylene oxide
DescriptionOxirane, also known as 1,2-epoxyethane or dimethylene oxide, belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). Oxirane exists in all living organisms, ranging from bacteria to humans. Oxirane is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Oxirane is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on Oxirane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethylene oxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethylene oxide 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
1,2-EpoxyaethanChEBI
1,2-EpoxyethaneChEBI
AethylenoxidChEBI
AmproleneChEBI
AnproleneChEBI
AnprolineChEBI
DihydrooxireneChEBI
Dimethylene oxideChEBI
EpoxyethaneChEBI
Ethene oxideChEBI
Ethylene oxideChEBI
ETOChEBI
OxacyclopropaneChEBI
OxaneChEBI
OxidoethaneChEBI
Oxyde d'ethyleneChEBI
OxyfumeChEBI
Oxide, ethyleneMeSH
Chemical FormulaC2H4O
Average Molecular Weight44.0526
Monoisotopic Molecular Weight44.02621475
IUPAC Nameoxirane
Traditional Nameethylene oxide
CAS Registry NumberNot Available
SMILES
C1CO1
InChI Identifier
InChI=1S/C2H4O/c1-2-3-1/h1-2H2
InChI KeyIAYPIBMASNFSPL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassEpoxides
Sub ClassNot Available
Direct ParentEpoxides
Alternative Parents
Substituents
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
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
logP-0.47ALOGPS
logP-0.047ChemAxon
logS0.82ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.04 m³·mol⁻¹ChemAxon
Polarizability4.42 ųChemAxon
Number of Rings1ChemAxon
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]+118.4430932474
DeepCCS[M-H]-116.58830932474
DeepCCS[M-2H]-151.94830932474
DeepCCS[M+Na]+125.97430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethylene oxideC1CO1638.4Standard polar33892256
Ethylene oxideC1CO1390.9Standard non polar33892256
Ethylene oxideC1CO1420.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethylene oxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylene oxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00ou-9000000000-cd007c0e626a6cf3a55a2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene oxide 10V, Positive-QTOFsplash10-0002-9000000000-7850335287c5b168b8bd2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene oxide 20V, Positive-QTOFsplash10-0002-9000000000-33b13e6bd63460f9b6532016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene oxide 40V, Positive-QTOFsplash10-0002-9000000000-2867bc220ce9bf1b323f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene oxide 10V, Negative-QTOFsplash10-0006-9000000000-e8991e4190d018f8bd8d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene oxide 20V, Negative-QTOFsplash10-0006-9000000000-4df8eec690273990ee522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene oxide 40V, Negative-QTOFsplash10-0006-9000000000-a5c1cb4e821e6122d2922016-08-03Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003358
KNApSAcK IDC00011777
Chemspider ID6114
KEGG Compound IDC06548
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOxirane
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID27561
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1020201
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 ]