ContaminantDB: Warfarin sodium

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:36:53 UTC

Update Date

2016-11-09 01:09:18 UTC

Accession Number

CHEM004188

Identification

Common Name

Warfarin sodium

Class

Small Molecule

Description

Not Available

Contaminant Sources

Clean Air Act Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Coumadin	Kegg
Jantoven	Kegg
Sodium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-chromen-4-olic acid	Generator
4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one	MeSH
Antigen brand OF warfarin sodium	MeSH
Estedi brand OF warfarin sodium	MeSH
Potassium, warfarin	MeSH
Aldocumar	MeSH
Coumadine	MeSH
Warfant	MeSH
apo-Warfarin	MeSH
Bailly brand OF warfarin sodium	MeSH
Bristol-myers squibb brand OF warfarin sodium	MeSH
Gen-warfarin	MeSH
Genpharm brand OF warfarin sodium	MeSH
Goldshield brand OF warfarin sodium	MeSH
Sodium, warfarin	MeSH
Tedicumar	MeSH
Warfarin	MeSH
Warfarin potassium	MeSH
aldo Brand OF warfarin sodium	MeSH
Apotex brand OF warfarin sodium	MeSH
Boots brand OF warfarin sodium	MeSH
Marevan	MeSH

Chemical Formula

C₁₉H₁₅NaO₄

Average Molecular Mass

330.310 g/mol

Monoisotopic Mass

330.087 g/mol

CAS Registry Number

129-06-6

IUPAC Name

sodium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-chromen-4-olate

Traditional Name

sodium warfarin(1-)

SMILES

[Na+].CC(=O)CC(C1=CC=CC=C1)C1=C([O-])C2=CC=CC=C2OC1=O

InChI Identifier

InChI=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 Key

KYITYFHKDODNCQ-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).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins 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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	3.46	ALOGPS
logP	2.74	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	6.33	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97.41 m³·mol⁻¹	ChemAxon
Polarizability	31.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01po-0195000000-c91def2a9d4c6b2b2f1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03kc-1292000000-141e1c54b4391bfe5407	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fka-1890000000-6ec6fbd21b0a4c288884	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0149000000-b2e7fd6f93681ed89e67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fr-1895000000-178bd076ff9da2dbdbb2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054o-9550000000-ef3fd290957daf1ecb07	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DBSALT000278

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

16204922

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Warfarin sodium (CHEM004188)

Structure for CHEM004188: Warfarin sodium