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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:58:46 UTC
Update Date2021-09-26 23:00:23 UTC
HMDB IDHMDB0249467
Secondary Accession NumbersNone
Metabolite Identification
Common NameButofilolol
Description1-{2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-fluorophenyl}butan-1-one belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on 1-{2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-fluorophenyl}butan-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Butofilolol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Butofilolol 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
CafideMeSH
Butofilolol, (+-)-isomerMeSH
Chemical FormulaC17H26FNO3
Average Molecular Weight311.397
Monoisotopic Molecular Weight311.189671864
IUPAC Name1-{2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-fluorophenyl}butan-1-one
Traditional Namebutofilolol
CAS Registry NumberNot Available
SMILES
CCCC(=O)C1=C(OCC(O)CNC(C)(C)C)C=CC(F)=C1
InChI Identifier
InChI=1S/C17H26FNO3/c1-5-6-15(21)14-9-12(18)7-8-16(14)22-11-13(20)10-19-17(2,3)4/h7-9,13,19-20H,5-6,10-11H2,1-4H3
InChI KeyNMBNQRJDEPOXCP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Butyrophenone
  • Phenoxy compound
  • Benzoyl
  • Aryl alkyl ketone
  • Phenol ether
  • Alkyl aryl ether
  • Fluorobenzene
  • Halobenzene
  • Aryl fluoride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Ether
  • Secondary aliphatic amine
  • Secondary amine
  • Organohalogen compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Alcohol
  • Organofluoride
  • Organonitrogen compound
  • 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
Predicted Chromatographic Properties
Spectra
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 ID62071
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 ]