Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:25:58 UTC
Update Date2021-09-26 23:14:57 UTC
HMDB IDHMDB0258196
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline
Description2-{4-[(2,5-difluorophenyl)methoxy]phenoxy}-5-ethoxyaniline belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review very few articles have been published on 2-{4-[(2,5-difluorophenyl)methoxy]phenoxy}-5-ethoxyaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline 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
2-(4-((2,5-Difluorophenyl)methoxy)phenoxy)-5-ethoxyanilineMeSH
Chemical FormulaC21H19F2NO3
Average Molecular Weight371.384
Monoisotopic Molecular Weight371.133299802
IUPAC Name2-{4-[(2,5-difluorophenyl)methoxy]phenoxy}-5-ethoxyaniline
Traditional Name2-{4-[(2,5-difluorophenyl)methoxy]phenoxy}-5-ethoxyaniline
CAS Registry NumberNot Available
SMILES
CCOC1=CC(N)=C(OC2=CC=C(OCC3=C(F)C=CC(F)=C3)C=C2)C=C1
InChI Identifier
InChI=1S/C21H19F2NO3/c1-2-25-18-8-10-21(20(24)12-18)27-17-6-4-16(5-7-17)26-13-14-11-15(22)3-9-19(14)23/h3-12H,2,13,24H2,1H3
InChI KeyYSUBLPUJDOWYDP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Diaryl ether
  • Aminophenyl ether
  • Phenoxy compound
  • Aniline or substituted anilines
  • Phenol ether
  • Alkyl aryl ether
  • Fluorobenzene
  • Halobenzene
  • Aryl fluoride
  • Aryl halide
  • Ether
  • Organic nitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
PropertyValueSource
logP4.89ALOGPS
logP4.7ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)19.74ChemAxon
pKa (Strongest Basic)2.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area53.71 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity99.72 m³·mol⁻¹ChemAxon
Polarizability37.44 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+194.06730932474
DeepCCS[M-H]-191.70930932474
DeepCCS[M-2H]-225.98530932474
DeepCCS[M+Na]+201.48830932474
AllCCS[M+H]+187.732859911
AllCCS[M+H-H2O]+184.932859911
AllCCS[M+NH4]+190.332859911
AllCCS[M+Na]+191.132859911
AllCCS[M-H]-184.332859911
AllCCS[M+Na-2H]-183.232859911
AllCCS[M+HCOO]-182.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyanilineCCOC1=CC(N)=C(OC2=CC=C(OCC3=C(F)C=CC(F)=C3)C=C2)C=C14467.5Standard polar33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyanilineCCOC1=CC(N)=C(OC2=CC=C(OCC3=C(F)C=CC(F)=C3)C=C2)C=C13022.1Standard non polar33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyanilineCCOC1=CC(N)=C(OC2=CC=C(OCC3=C(F)C=CC(F)=C3)C=C2)C=C12901.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,1TMS,isomer #1CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N[Si](C)(C)C)=C13121.7Semi standard non polar33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,1TMS,isomer #1CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N[Si](C)(C)C)=C12741.7Standard non polar33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,1TMS,isomer #1CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N[Si](C)(C)C)=C13518.3Standard polar33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,2TMS,isomer #1CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C12986.6Semi standard non polar33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,2TMS,isomer #1CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C12657.1Standard non polar33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,2TMS,isomer #1CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C13298.5Standard polar33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,1TBDMS,isomer #1CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N[Si](C)(C)C(C)(C)C)=C13310.4Semi standard non polar33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,1TBDMS,isomer #1CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N[Si](C)(C)C(C)(C)C)=C12933.6Standard non polar33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,1TBDMS,isomer #1CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N[Si](C)(C)C(C)(C)C)=C13623.4Standard polar33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,2TBDMS,isomer #1CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13417.2Semi standard non polar33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,2TBDMS,isomer #1CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13002.1Standard non polar33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,2TBDMS,isomer #1CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13447.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-0926000000-250953d22a7ae0d620e52021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
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 ID559140
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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 ]