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Record Information
Version1.0
Creation Date2016-05-19 01:36:53 UTC
Update Date2016-11-09 01:09:18 UTC
Accession NumberCHEM004188
Identification
Common NameWarfarin sodium
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Clean Air Act Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
CoumadinKegg
JantovenKegg
Sodium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-chromen-4-olic acidGenerator
4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-oneMeSH
Antigen brand OF warfarin sodiumMeSH
Estedi brand OF warfarin sodiumMeSH
Potassium, warfarinMeSH
AldocumarMeSH
CoumadineMeSH
WarfantMeSH
apo-WarfarinMeSH
Bailly brand OF warfarin sodiumMeSH
Bristol-myers squibb brand OF warfarin sodiumMeSH
Gen-warfarinMeSH
Genpharm brand OF warfarin sodiumMeSH
Goldshield brand OF warfarin sodiumMeSH
Sodium, warfarinMeSH
TedicumarMeSH
WarfarinMeSH
Warfarin potassiumMeSH
aldo Brand OF warfarin sodiumMeSH
Apotex brand OF warfarin sodiumMeSH
Boots brand OF warfarin sodiumMeSH
MarevanMeSH
Chemical FormulaC19H15NaO4
Average Molecular Mass330.310 g/mol
Monoisotopic Mass330.087 g/mol
CAS Registry Number129-06-6
IUPAC Namesodium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-chromen-4-olate
Traditional Namesodium warfarin(1-)
SMILES[Na+].CC(=O)CC(C1=CC=CC=C1)C1=C([O-])C2=CC=CC=C2OC1=O
InChI IdentifierInChI=1S/C19H16O4.Na/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1
InChI KeyKYITYFHKDODNCQ-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Pyranone
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Ketone
  • Lactone
  • Organic alkali metal salt
  • Oxacycle
  • Organoheterocyclic compound
  • Organic sodium salt
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic salt
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.022 g/LALOGPS
logP3.46ALOGPS
logP2.74ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)6.33ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.43 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity97.41 m³·mol⁻¹ChemAxon
Polarizability31.69 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01po-0195000000-c91def2a9d4c6b2b2f1aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03kc-1292000000-141e1c54b4391bfe5407Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fka-1890000000-6ec6fbd21b0a4c288884Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0149000000-b2e7fd6f93681ed89e67Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fr-1895000000-178bd076ff9da2dbdbb2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054o-9550000000-ef3fd290957daf1ecb07Spectrum
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 IDDBSALT000278
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID16204922
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available