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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-11-21 17:41:58 UTC
Update Date2021-09-14 15:47:34 UTC
HMDB IDHMDB0240239
Secondary Accession NumbersNone
Metabolite Identification
Common NameEmbramine
DescriptionEmbramine belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. In humans, embramine is involved in the embramine h1-antihistamine action pathway. Embramine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Embramine.
Structure
Data?1563892734
Synonyms
ValueSource
BromadrylMeSH, HMDB
MebrophenhydramineMeSH, HMDB
Embramine hydrochlorideMeSH, HMDB
Chemical FormulaC18H22BrNO
Average Molecular Weight348.284
Monoisotopic Molecular Weight347.088477
IUPAC Name{2-[1-(4-bromophenyl)-1-phenylethoxy]ethyl}dimethylamine
Traditional Nameembramine
CAS Registry Number3565-72-8
SMILES
CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=C(Br)C=C1
InChI Identifier
InChI=1S/C18H22BrNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3
InChI KeyURSRSKSNFPUKGH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Benzylether
  • Bromobenzene
  • Halobenzene
  • Aryl bromide
  • Aryl halide
  • Tertiary aliphatic amine
  • Tertiary amine
  • Ether
  • Dialkyl ether
  • Organobromide
  • Organohalogen compound
  • Amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Process

Naturally occurring process:

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10(4.47) g/LALOGPS
logP10(4.56) g/LChemAxon
logS10(-5.4) g/LALOGPS
pKa (Strongest Basic)8.87ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.47 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity92.39 m³·mol⁻¹ChemAxon
Polarizability35.49 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+176.32331661259
AllCCS[M-H]-177.86231661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Embramine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Embramine 10V, Positive-QTOFsplash10-0002-1009000000-ad0ce0a7decbd54df9792019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Embramine 20V, Positive-QTOFsplash10-0592-6049000000-7b9783861e36f244eb932019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Embramine 40V, Positive-QTOFsplash10-05fr-9320000000-4cb00f7b6d114f9c39b22019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Embramine 10V, Negative-QTOFsplash10-0002-0019000000-6ef656881fe4b5f619972019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Embramine 20V, Negative-QTOFsplash10-002b-2149000000-cf9c8834a0417e838e092019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Embramine 40V, Negative-QTOFsplash10-004i-7890000000-b75141d3424604ce022e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Embramine 10V, Positive-QTOFsplash10-0a4i-0092000000-bc2b6a25e981ea470f6b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Embramine 20V, Positive-QTOFsplash10-0a4i-1190000000-e969d8a6d41d5a74fa842021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Embramine 40V, Positive-QTOFsplash10-05fr-9220000000-0a6fd769354524149e7f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Embramine 10V, Negative-QTOFsplash10-004i-0092000000-c2b8b1d88e881b246afc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Embramine 20V, Negative-QTOFsplash10-0ufr-2930000000-9e346d2e6dd75fef282b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Embramine 40V, Negative-QTOFsplash10-0a4i-1790000000-cdb30d6f295d612f82ac2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID18032
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEmbramine
METLIN IDNot Available
PubChem Compound19105
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. Montgomery LC, Deuster PA: Effects of antihistamine medications on exercise performance. Implications for sportspeople. Sports Med. 1993 Mar;15(3):179-95. [PubMed:7680815 ]