3',5'-dichloro-4'-ethyl-2'-hydroxypalmitanilide (CHEM044467)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (25)XML
Record Information
Version1.0
Creation Date2016-06-03 12:16:37 UTC
Update Date2026-08-22 04:10:05 UTC
Accession NumberCHEM044467
Identification
Common Name3',5'-dichloro-4'-ethyl-2'-hydroxypalmitanilide
ClassSmall Molecule
Description3',5'-dichloro-4'-ethyl-2'-hydroxypalmitanilide belongs to the anilides, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C24H39Cl2NO2 and an average molecular weight of 444.48 g/mol. It has been found in or released from one recorded source, specifically drinking water within drinking water and water supply systems. The recorded exposure route for this substance is oral.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-(3,5-Dichloro-4-ethyl-2-hydroxyphenyl)hexadecanimidateGenerator
Chemical FormulaC24H39Cl2NO2
Average Molecular Mass444.480 g/mol
Monoisotopic Mass443.236 g/mol
CAS Registry Number117827-06-2
IUPAC NameN-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)hexadecanamide
Traditional NameN-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)hexadecanimidic acid
SMILESCCCCCCCCCCCCCCCC(O)=NC1=C(O)C(Cl)=C(CC)C(Cl)=C1
InChI IdentifierInChI=1S/C24H39Cl2NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)27-21-18-20(25)19(4-2)23(26)24(21)29/h18,29H,3-17H2,1-2H3,(H,27,28)
InChI KeyXNIGXYXNGOOKMT-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
  • 1,3-dichlorobenzene
  • 4-halophenol
  • 2-halophenol
  • 2-chlorophenol
  • N-arylamide
  • 4-chlorophenol
  • Chlorobenzene
  • Halobenzene
  • Phenol
  • Aryl chloride
  • Aryl halide
  • Fatty amide
  • Fatty acyl
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Organohalogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.0e-05 g/LALOGPS
logP8.76ALOGPS
logP10.93ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)4.89ChemAxon
pKa (Strongest Basic)0.039ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.82 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity127.35 m³·mol⁻¹ChemAxon
Polarizability52.79 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udl-0090600000-69b859207fc90c6a20a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0290000000-36b087dbb7c3872c66c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-3940000000-4664d5eed66f7ff6bc74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0010900000-416025fa09c54bf55157Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f76-0090600000-81423d424ebecaabe8ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fr6-7980000000-0172c18ed14774e014b8Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID14344747
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available