Clonixin (CHEM018752)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:30:20 UTC
Update Date2016-11-09 01:15:52 UTC
Accession NumberCHEM018752
Identification
Common NameClonixin
ClassSmall Molecule
DescriptionA pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a (2-methyl-3-chlorophenyl)amino group. Used (as its lysine salt) for treatment of renal colic, muscular pain and moderately severe migraine attacks.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-(2'-Methyl-3'-chloro)anilinonicotinic acidChEBI
2-(3-Chloro-2-methylanilino)nicotinic acidChEBI
2-(3-Chloro-O-toluidino)nicotinic acidChEBI
CBA 93626ChEBI
Clonixic acidChEBI
ClonixineChEBI
ClonixinoChEBI
ClonixinumChEBI
SCH 10304ChEBI
2-(2'-Methyl-3'-chloro)anilinonicotinateGenerator
2-(3-Chloro-2-methylanilino)nicotinateGenerator
2-(3-Chloro-O-toluidino)nicotinateGenerator
ClonixateGenerator
Chemical FormulaC13H11ClN2O2
Average Molecular Mass262.690 g/mol
Monoisotopic Mass262.051 g/mol
CAS Registry Number17737-65-4
IUPAC Name2-[(3-chloro-2-methylphenyl)amino]pyridine-3-carboxylic acid
Traditional Namedeltar
SMILESCC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
InChI IdentifierInChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)
InChI KeyCLOMYZFHNHFSIQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentPyridinecarboxylic acids
Alternative Parents
Substituents
  • Pyridine carboxylic acid
  • Aniline or substituted anilines
  • Aminopyridine
  • Chlorobenzene
  • Toluene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Imidolactam
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous amide
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.054 g/LALOGPS
logP3.59ALOGPS
logP3.42ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)1.88ChemAxon
pKa (Strongest Basic)5.37ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.22 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity69.8 m³·mol⁻¹ChemAxon
Polarizability25.98 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-02t9-0390000000-36fca0744570267c5d2aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-03ea-2590000000-f577010fed0b7319669bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-b3fb3e0778bdf57fed3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0290000000-ebe6ed415c855cc17d5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-4910000000-b750bf6853c9980b64deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02t9-0090000000-c4c93e8f391bac4907e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0390000000-4080b919673145745d71Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9420000000-668539257c43e13ef01dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-0090000000-3e86847e022a3911861eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-96673666428adc8c755aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-0940000000-23e47dcceb42f29411f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-0090000000-e1bfc6613182af862725Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1090000000-59300bf94710674cdef0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9010000000-fae7908a655447242f15Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB09218
HMDB IDHMDB0250352
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkClonixin
Chemspider ID26711
ChEBI ID76200
PubChem Compound ID28718
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1092517
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=10985545
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=1245606
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=1380935
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=15766721
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=15858845
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=21030957
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=2379799
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=2606329
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=2744398
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=2852616
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=6119218
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=6782234
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=6870163
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=7590098
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=7690001
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=7724891
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=9171201
19. https://www.ncbi.nlm.nih.gov/pubmed/?term=977253