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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:47 UTC
Update Date2019-07-23 06:11:46 UTC
HMDB IDHMDB0032782
Secondary Accession Numbers
  • HMDB32782
Metabolite Identification
Common Name2,6-Diethylaniline
DescriptionTerminal metabolite of Alachlor DKW79-G in soil and animals.
Structure
Data?1563862306
Synonyms
ValueSource
DEAKegg
2,6-Diethyl anilineHMDB
2,6-Diethyl-anilineHMDB
2,6-Diethyl-benzamineHMDB
2,6-Diethyl-benzenamineHMDB
2,6-Diethylbenzenamine, 9ciHMDB
2-amino-1,3-DiethylbenzeneHMDB
Chemical FormulaC10H15N
Average Molecular Weight149.2328
Monoisotopic Molecular Weight149.120449485
IUPAC Name2,6-diethylaniline
Traditional Name2,6-diethylaniline
CAS Registry Number579-66-8
SMILES
CCC1=CC=CC(CC)=C1N
InChI Identifier
InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3
InChI KeyFOYHNROGBXVLLX-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as substituted anilines. These are organic compound containing an aniline group substituted at one or more positions.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilines
Direct ParentSubstituted anilines
Alternative Parents
Substituents
  • Substituted aniline
  • Primary aromatic amine
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point3-4 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.67 mg/mLNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.77 g/LALOGPS
logP2.86ALOGPS
logP3.06ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)4.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.04 m³·mol⁻¹ChemAxon
Polarizability18.16 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-1900000000-3a5ad0760b71011683c1JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udi-0900000000-e35926d46e7f20410129JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udi-0900000000-b49845f184fdee346728JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0a4i-3900000000-fdea4fa5066a50bca117JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-056r-9800000000-f341f9ef552f330aab8eJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-9200000000-88b17a12dd28d8b348d6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-0900000000-86430a4e97f75e10b42dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-0900000000-3435fa8cc3bbdc01cb90JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gc0-7900000000-191ef05ee7bedcd34719JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-123a0cd3ab96c6398d9eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-fbc5f147f816b05eeba1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007k-1900000000-ada57ed47601e0aafa5cJSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-001i-2900000000-4732869c9c8a5f3eaf65JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010752
KNApSAcK IDNot Available
Chemspider ID21106539
KEGG Compound IDC11001
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11369
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .