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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:14:23 UTC
Update Date2021-09-26 23:01:36 UTC
HMDB IDHMDB0250256
Secondary Accession NumbersNone
Metabolite Identification
Common NameCimoxatone
DescriptionCimoxatone belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review a significant number of articles have been published on Cimoxatone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cimoxatone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cimoxatone 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
3-(4-(3-Cyanophenylmethoxy)phenyl)-5-(methoxymethyl)-2-oxazolidinoneHMDB
Chemical FormulaC19H18N2O4
Average Molecular Weight338.363
Monoisotopic Molecular Weight338.126657068
IUPAC Name3-({4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy}methyl)benzonitrile
Traditional Namecimoxatone
CAS Registry NumberNot Available
SMILES
COCC1CN(C(=O)O1)C1=CC=C(OCC2=CC=CC(=C2)C#N)C=C1
InChI Identifier
InChI=1S/C19H18N2O4/c1-23-13-18-11-21(19(22)25-18)16-5-7-17(8-6-16)24-12-15-4-2-3-14(9-15)10-20/h2-9,18H,11-13H2,1H3
InChI KeyMVVJINIUPYKZHR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Benzonitrile
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Oxazolidinone
  • Oxazolidine
  • Carbamic acid ester
  • Carbonic acid derivative
  • Dialkyl ether
  • Ether
  • Carbonitrile
  • Nitrile
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot 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
Predicted Chromatographic Properties
Spectra
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 ID47493
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCimoxatone
METLIN IDNot Available
PubChem Compound52542
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 ]