ContaminantDB: Potassium warfarin

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:39:39 UTC

Update Date

2016-11-09 01:15:40 UTC

Accession Number

CHEM017805

Identification

Common Name

Potassium warfarin

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₉H₁₅KO₄

Average Molecular Mass

346.423 g/mol

Monoisotopic Mass

346.061 g/mol

CAS Registry Number

2610-86-8

IUPAC Name

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

Traditional Name

potassium warfarin(1-)

SMILES

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

InChI Identifier

InChI=1S/C19H16O4.K/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

WSHYKIAQCMIPTB-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 potassium 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	0.025 g/L	ALOGPS
logP	3.33	ALOGPS
logP	2.74	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	5.56	ChemAxon
pKa (Strongest Basic)	-6.9	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	splash10-002g-0196000000-072365eeb00b6bc6238a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00bd-1293000000-b50614801d694d8a34cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fka-1981000000-e29122ac036fbfc84475	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0149000000-1bd635170786e76ef4e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dj-1895000000-51be2fac9db541de4b8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054o-9550000000-e9f49ccbfc9e735b41c1	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

DBSALT001410

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

23706212

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

Potassium warfarin (CHEM017805)

Structure for CHEM017805: Potassium warfarin