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Record Information
Version1.0
Creation Date2014-09-11 05:20:03 UTC
Update Date2016-11-09 01:09:13 UTC
Accession NumberCHEM003824
Identification
Common Name2,6-Diethylaniline
ClassSmall Molecule
DescriptionTerminal metabolite of Alachlor DKW79-G in soil and animals.
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Amine
  • Animal Toxin
  • Food Toxin
  • Metabolite
  • Natural Compound
  • Organic Compound
Chemical Structure
Thumb
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
2,6-Diethylaniline hydrochlorideMeSH
2,6-DEAMeSH
Chemical FormulaC10H15N
Average Molecular Mass149.233 g/mol
Monoisotopic Mass149.120 g/mol
CAS Registry Number579-66-8
IUPAC Name2,6-diethylaniline
Traditional Name2,6-diethylaniline
SMILESCCC1=CC=CC(CC)=C1N
InChI IdentifierInChI=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
Description belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAniline and substituted anilines
Direct ParentAniline and substituted anilines
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateLiquid
AppearanceNot Available
Experimental Properties
PropertyValue
Melting Point3-4 °C
Boiling PointNot Available
Solubility0.67 mg/mL
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
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-000t-1900000000-3a5ad0760b71011683c1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udi-0900000000-e35926d46e7f20410129View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udi-0900000000-b49845f184fdee346728View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0a4i-3900000000-fdea4fa5066a50bca117View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-056r-9800000000-f341f9ef552f330aab8eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-9200000000-88b17a12dd28d8b348d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-0900000000-86430a4e97f75e10b42dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-0900000000-3435fa8cc3bbdc01cb90View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gc0-7900000000-191ef05ee7bedcd34719View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-123a0cd3ab96c6398d9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-fbc5f147f816b05eeba1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007k-1900000000-ada57ed47601e0aafa5cView in MoNA
MSMass Spectrum (Electron Ionization)splash10-001i-2900000000-4732869c9c8a5f3eaf65View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032782
FooDB IDFDB010752
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21106539
ChEBI IDNot Available
PubChem Compound ID11369
Kegg Compound IDC11001
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.