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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:02:09 UTC
Update Date2021-09-26 22:54:47 UTC
HMDB IDHMDB0245991
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,3-Bis(chloromethyl)oxetane
Description3,3-Bis(chloromethyl)oxetane belongs to the class of organic compounds known as oxetanes. Oxetanes are compounds containing an oxetane ring, which is a four-member saturated aliphatic ring with an oxygen, and three carbon atoms. Based on a literature review very few articles have been published on 3,3-Bis(chloromethyl)oxetane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,3-bis(chloromethyl)oxetane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,3-Bis(chloromethyl)oxetane 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
SynonymsNot Available
Chemical FormulaC5H8Cl2O
Average Molecular Weight155.02
Monoisotopic Molecular Weight153.9952203
IUPAC Name3,3-bis(chloromethyl)oxetane
Traditional Name3,3-bis(chloromethyl)oxetane
CAS Registry NumberNot Available
SMILES
ClCC1(CCl)COC1
InChI Identifier
InChI=1S/C5H8Cl2O/c6-1-5(2-7)3-8-4-5/h1-4H2
InChI KeyCXURGFRDGROIKG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxetanes. Oxetanes are compounds containing an oxetane ring, which is a four-member saturated aliphatic ring with an oxygen, and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxetanes
Sub ClassNot Available
Direct ParentOxetanes
Alternative Parents
Substituents
  • Oxetane
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not 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
logP1.55ALOGPS
logP1.13ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity34.32 m³·mol⁻¹ChemAxon
Polarizability14.03 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]+130.59130932474
DeepCCS[M-H]-128.52830932474
DeepCCS[M-2H]-164.51830932474
DeepCCS[M+Na]+139.22730932474
AllCCS[M+H]+129.832859911
AllCCS[M+H-H2O]+125.432859911
AllCCS[M+NH4]+133.932859911
AllCCS[M+Na]+135.132859911
AllCCS[M-H]-130.132859911
AllCCS[M+Na-2H]-132.932859911
AllCCS[M+HCOO]-136.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,3-Bis(chloromethyl)oxetaneClCC1(CCl)COC11487.5Standard polar33892256
3,3-Bis(chloromethyl)oxetaneClCC1(CCl)COC11070.5Standard non polar33892256
3,3-Bis(chloromethyl)oxetaneClCC1(CCl)COC11098.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,3-Bis(chloromethyl)oxetane GC-MS (Non-derivatized) - 70eV, Positivesplash10-005a-9200000000-31d3f1b70bff10bc7e682021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,3-Bis(chloromethyl)oxetane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3-Bis(chloromethyl)oxetane 10V, Positive-QTOFsplash10-0a4i-0900000000-559f0ffacedffb77afd22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3-Bis(chloromethyl)oxetane 20V, Positive-QTOFsplash10-0a4i-0900000000-de7dc1ccfd4fbc77e0092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3-Bis(chloromethyl)oxetane 40V, Positive-QTOFsplash10-0a4i-3900000000-99323107acaf243255ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3-Bis(chloromethyl)oxetane 10V, Negative-QTOFsplash10-0ufr-6900000000-b11333d91292cc65dffd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3-Bis(chloromethyl)oxetane 20V, Negative-QTOFsplash10-0udi-0900000000-15ef428bd3cf810917eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3-Bis(chloromethyl)oxetane 40V, Negative-QTOFsplash10-0udi-4900000000-1717c9638e7d49f0a0462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3-Bis(chloromethyl)oxetane 10V, Positive-QTOFsplash10-0a4i-0900000000-afc425b959e1579782f72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3-Bis(chloromethyl)oxetane 20V, Positive-QTOFsplash10-0ab9-0900000000-2b48a57c9f47509734b52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3-Bis(chloromethyl)oxetane 40V, Positive-QTOFsplash10-00dr-9400000000-5540fc1188ff281651972021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3-Bis(chloromethyl)oxetane 10V, Negative-QTOFsplash10-0udi-0900000000-6b91af05c0fa70f619c22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3-Bis(chloromethyl)oxetane 20V, Negative-QTOFsplash10-0udi-0900000000-91a327ffcb92c190f0892021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3-Bis(chloromethyl)oxetane 40V, Negative-QTOFsplash10-0udi-1900000000-5425fac57131e26384632021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID6302
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3,3-Bis(chloromethyl)oxetane
METLIN IDNot Available
PubChem Compound6550
PDB IDNot Available
ChEBI IDNot Available
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 ]