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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:26:02 UTC
Update Date2021-09-26 23:10:39 UTC
HMDB IDHMDB0255648
Secondary Accession NumbersNone
Metabolite Identification
Common NameNitroflurbiprofen
DescriptionNitroflurbiprofen belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review a significant number of articles have been published on Nitroflurbiprofen. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nitroflurbiprofen is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nitroflurbiprofen 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
4-(Nitrooxy)butyl 2-fluoro-alpha-methyl-(1,1'-biphenyl)-4-acetateChEBI
FlurbinitroxybutylesterChEBI
Nitroxybutyl flurbiprofenChEBI
4-(Nitrooxy)butyl 2-fluoro-a-methyl-(1,1'-biphenyl)-4-acetateGenerator
4-(Nitrooxy)butyl 2-fluoro-a-methyl-(1,1'-biphenyl)-4-acetic acidGenerator
4-(Nitrooxy)butyl 2-fluoro-alpha-methyl-(1,1'-biphenyl)-4-acetic acidGenerator
4-(Nitrooxy)butyl 2-fluoro-α-methyl-(1,1'-biphenyl)-4-acetateGenerator
4-(Nitrooxy)butyl 2-fluoro-α-methyl-(1,1'-biphenyl)-4-acetic acidGenerator
Chemical FormulaC19H20FNO5
Average Molecular Weight361.369
Monoisotopic Molecular Weight361.132550911
IUPAC Name4-(nitrooxy)butyl 2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanoate
Traditional Name4-(nitrooxy)butyl 2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanoate
CAS Registry NumberNot Available
SMILES
CC(C(=O)OCCCCO[N+]([O-])=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C19H20FNO5/c1-14(19(22)25-11-5-6-12-26-21(23)24)16-9-10-17(18(20)13-16)15-7-3-2-4-8-15/h2-4,7-10,13-14H,5-6,11-12H2,1H3
InChI KeyDLWSRGHNJVLJAH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • P-cymene
  • Aromatic monoterpenoid
  • Monocyclic monoterpenoid
  • Monoterpenoid
  • Fluorobenzene
  • Halobenzene
  • Aryl fluoride
  • Aryl halide
  • Alkyl nitrate
  • Organic nitrate
  • Organic nitro compound
  • Carboxylic acid ester
  • Organic nitric acid or derivatives
  • Organic 1,3-dipolar compound
  • Carboxylic acid derivative
  • Allyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Organic oxide
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP4.61ALOGPS
logP4.68ChemAxon
logS-6.2ALOGPS
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.67 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity93.55 m³·mol⁻¹ChemAxon
Polarizability37.16 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+166.78630932474
DeepCCS[M-H]-164.49930932474
DeepCCS[M-2H]-198.56730932474
DeepCCS[M+Na]+174.29230932474
AllCCS[M+H]+184.232859911
AllCCS[M+H-H2O]+181.332859911
AllCCS[M+NH4]+186.832859911
AllCCS[M+Na]+187.632859911
AllCCS[M-H]-186.132859911
AllCCS[M+Na-2H]-186.232859911
AllCCS[M+HCOO]-186.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NitroflurbiprofenCC(C(=O)OCCCCO[N+]([O-])=O)C1=CC(F)=C(C=C1)C1=CC=CC=C13634.9Standard polar33892256
NitroflurbiprofenCC(C(=O)OCCCCO[N+]([O-])=O)C1=CC(F)=C(C=C1)C1=CC=CC=C12489.1Standard non polar33892256
NitroflurbiprofenCC(C(=O)OCCCCO[N+]([O-])=O)C1=CC(F)=C(C=C1)C1=CC=CC=C12560.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nitroflurbiprofen GC-MS (Non-derivatized) - 70eV, Positivesplash10-002b-3940000000-39e8cfdf2de3f9eb02782021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nitroflurbiprofen 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 ID106632
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound119387
PDB IDNot Available
ChEBI ID77428
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 ]