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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:21:59 UTC
Update Date2021-09-26 23:01:48 UTC
HMDB IDHMDB0250362
Secondary Accession NumbersNone
Metabolite Identification
Common NameCloquintocet-mexyl
Descriptionheptan-2-yl [(5-chloroquinolin-8-yl)oxy]acetate, also known as 1-methylhexyl 2-[(5-chloro-8-quinolinyl)oxy]acetic acid, belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Based on a literature review very few articles have been published on heptan-2-yl [(5-chloroquinolin-8-yl)oxy]acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cloquintocet-mexyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cloquintocet-mexyl 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-Methylhexyl 2-[(5-chloro-8-quinolinyl)oxy]acetateChEBI
2-Heptyl 2-(5-chloro-8-quinolinyloxy)acetateChEBI
1-Methylhexyl 2-[(5-chloro-8-quinolinyl)oxy]acetic acidGenerator
2-Heptyl 2-(5-chloro-8-quinolinyloxy)acetic acidGenerator
Heptan-2-yl [(5-chloroquinolin-8-yl)oxy]acetic acidGenerator
Cloquintocet-mexylMeSH
Chemical FormulaC18H22ClNO3
Average Molecular Weight335.83
Monoisotopic Molecular Weight335.1288213
IUPAC Nameheptan-2-yl 2-[(5-chloroquinolin-8-yl)oxy]acetate
Traditional Namecloquintocet-mexyl
CAS Registry NumberNot Available
SMILES
CCCCCC(C)OC(=O)COC1=C2N=CC=CC2=C(Cl)C=C1
InChI Identifier
InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3
InChI KeyCOYBRKAVBMYYSF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenoxyacetic acid derivatives
Direct ParentPhenoxyacetic acid derivatives
Alternative Parents
Substituents
  • Haloquinoline
  • Phenoxyacetate
  • Chloroquinoline
  • Quinoline
  • Alkyl aryl ether
  • Aryl chloride
  • Aryl halide
  • Pyridine
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 ID84430
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound93528
PDB IDNot Available
ChEBI ID143155
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 ]