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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:11:23 UTC
Update Date2021-09-26 23:13:32 UTC
HMDB IDHMDB0257284
Secondary Accession NumbersNone
Metabolite Identification
Common NameRobenacoxib
DescriptionRobenacoxib belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Based on a literature review a significant number of articles have been published on Robenacoxib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Robenacoxib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Robenacoxib 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
RobenacoxibumChEBI
2-[5-Ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetateGenerator
RobenacoxibMeSH
Chemical FormulaC16H13F4NO2
Average Molecular Weight327.279
Monoisotopic Molecular Weight327.088241315
IUPAC Name2-{5-ethyl-2-[(2,3,5,6-tetrafluorophenyl)amino]phenyl}acetic acid
Traditional Name{5-ethyl-2-[(2,3,5,6-tetrafluorophenyl)amino]phenyl}acetic acid
CAS Registry NumberNot Available
SMILES
CCC1=CC(CC(O)=O)=C(NC2=C(F)C(F)=CC(F)=C2F)C=C1
InChI Identifier
InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)
InChI KeyZEXGDYFACFXQPF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAniline and substituted anilines
Direct ParentAniline and substituted anilines
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • Fluorobenzene
  • Halobenzene
  • Aryl fluoride
  • Aryl halide
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Amine
  • Organohalogen compound
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen 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
logP4.68ALOGPS
logP4.58ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)3.65ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity76.36 m³·mol⁻¹ChemAxon
Polarizability28.89 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]+174.87830932474
DeepCCS[M-H]-172.5230932474
DeepCCS[M-2H]-206.69830932474
DeepCCS[M+Na]+182.55730932474
AllCCS[M+H]+171.832859911
AllCCS[M+H-H2O]+168.532859911
AllCCS[M+NH4]+174.832859911
AllCCS[M+Na]+175.732859911
AllCCS[M-H]-169.332859911
AllCCS[M+Na-2H]-168.532859911
AllCCS[M+HCOO]-167.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
RobenacoxibCCC1=CC(CC(O)=O)=C(NC2=C(F)C(F)=CC(F)=C2F)C=C13014.5Standard polar33892256
RobenacoxibCCC1=CC(CC(O)=O)=C(NC2=C(F)C(F)=CC(F)=C2F)C=C12192.6Standard non polar33892256
RobenacoxibCCC1=CC(CC(O)=O)=C(NC2=C(F)C(F)=CC(F)=C2F)C=C12272.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Robenacoxib,2TMS,isomer #1CCC1=CC=C(N(C2=C(F)C(F)=CC(F)=C2F)[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)=C12180.1Semi standard non polar33892256
Robenacoxib,2TMS,isomer #1CCC1=CC=C(N(C2=C(F)C(F)=CC(F)=C2F)[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)=C12186.3Standard non polar33892256
Robenacoxib,2TMS,isomer #1CCC1=CC=C(N(C2=C(F)C(F)=CC(F)=C2F)[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)=C12390.8Standard polar33892256
Robenacoxib,2TBDMS,isomer #1CCC1=CC=C(N(C2=C(F)C(F)=CC(F)=C2F)[Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C12617.4Semi standard non polar33892256
Robenacoxib,2TBDMS,isomer #1CCC1=CC=C(N(C2=C(F)C(F)=CC(F)=C2F)[Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C12527.5Standard non polar33892256
Robenacoxib,2TBDMS,isomer #1CCC1=CC=C(N(C2=C(F)C(F)=CC(F)=C2F)[Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C12610.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Robenacoxib GC-MS (Non-derivatized) - 70eV, Positivesplash10-00lr-1974000000-5bc9e1cd610acca8a6152017-09-07Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Robenacoxib GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Robenacoxib GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Robenacoxib GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Robenacoxib GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Robenacoxib GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Robenacoxib 10V, Positive-QTOFsplash10-01t9-0049000000-7b91e4dafc631a5bdb0f2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Robenacoxib 20V, Positive-QTOFsplash10-02u0-0593000000-b22b1ef95e6f83c735a72017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Robenacoxib 40V, Positive-QTOFsplash10-0gb9-0960000000-0da1091f52b0e1243c912017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Robenacoxib 10V, Negative-QTOFsplash10-0059-0059000000-eca269fbe04f436e689b2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Robenacoxib 20V, Negative-QTOFsplash10-0059-0189000000-814f4bc9f5de42b200572017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Robenacoxib 40V, Negative-QTOFsplash10-08fr-4982000000-576199d33834b6b1bacc2017-07-26Wishart 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 IDDB11455
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4938295
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkRobenacoxib
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID76269
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 ]