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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:23:35 UTC
Update Date2022-09-22 18:35:03 UTC
HMDB IDHMDB0341155
Secondary Accession NumbersNone
Metabolite Identification
Common NameDimethachlor
Descriptiondimethachlor belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. dimethachlor is an extremely weak basic (essentially neutral) compound (based on its pKa). An organochlorine compound that is 2-chloroacetamide substituted by a 2-methoxyethyl and a 2,6-dimethylphenyl group at the nitrogen atom.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC13H18ClNO2
Average Molecular Weight255.74
Monoisotopic Molecular Weight255.1026065
IUPAC Name2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide
Traditional Namedimethachlor
CAS Registry NumberNot Available
SMILES
COCCN(C(=O)CCl)C1=C(C)C=CC=C1C
InChI Identifier
InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
InChI KeySCCDDNKJYDZXMM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAnilides
Alternative Parents
Substituents
  • Anilide
  • Xylene
  • M-xylene
  • Tertiary carboxylic acid amide
  • Chloroacetamide
  • Carboxamide group
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Organic nitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethachlor 10V, Positive-QTOFsplash10-0a4i-0190000000-b7a41eb145c94a20cd9c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethachlor 20V, Positive-QTOFsplash10-0aea-4960000000-214a703bba58dce8a5882016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethachlor 40V, Positive-QTOFsplash10-00dj-3900000000-bc623183355bd386277e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethachlor 10V, Negative-QTOFsplash10-0udi-0190000000-49bb0bd505b7b8c69f3c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethachlor 20V, Negative-QTOFsplash10-0uk9-4790000000-aa0b88a11983a7cdcf422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethachlor 40V, Negative-QTOFsplash10-006t-2900000000-de9d87d51fa5e40289c12016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
UrineDetected 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 IDNot Available
KEGG Compound IDC18718
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound39722
PDB IDNot Available
ChEBI ID81911
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. Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864 ]