Showing Compound Card for Ethylene oxide (CDB000602)

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Record Information
Version1.0
Created at2020-03-19 00:46:05 UTC
Updated at2020-11-18 16:35:19 UTC
CannabisDB IDCDB000602
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameEthylene oxide
DescriptionEthylene Oxide, also known as 1,2-epoxyethane or aethylenoxid, belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three atom rings (one oxygen and two carbon atoms). Ethylene oxide is a colorless and flammable gas with a faintly sweet odor. It is industrially produced by oxidation of ethylene in the presence of a silver catalyst. Ethylene oxide is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound. Ethylene oxide is used for making a wide range of products. It is also used for the sterilization surgical equipment or supplies that require sterile conditions but are heat sensitive or unable to be placed inside an autoclave. Ehtylene oxide is also considered a plant growth regulator and signalling molecule, being directly linked to the maturation and senescence of some plant organs and fruits. Ethylene oxide has also been detected as a volatile component in cannabis plant samples (PMID: 26657499 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Chemical FormulaC2H4O
Average Molecular Weight44.05
Monoisotopic Molecular Weight44.0262
IUPAC Nameoxirane
Traditional Nameethylene oxide
CAS Registry Number184288-32-2
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
Role

Indirect biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point−112.46 °CWikipedia
Boiling Point10.4 °CWikipedia
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted 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
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-00ou-9000000000-cd007c0e626a6cf3a55a2014-09-20View Spectrum
Predicted GC-MSEthylene oxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSEthylene oxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-7850335287c5b168b8bd2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-33b13e6bd63460f9b6532016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-2867bc220ce9bf1b323f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-e8991e4190d018f8bd8d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-4df8eec690273990ee522016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-a5c1cb4e821e6122d2922016-08-03View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 300 MHz, neat, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0255987
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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
References
General References
  1. Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499 ]