ContaminantDB: Enoximone

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:02:12 UTC

Update Date

2016-11-09 01:15:44 UTC

Accession Number

CHEM018160

Identification

Common Name

Enoximone

Class

Small Molecule

Description

Enoximone is a selective phosphodiesterase inhibitor with vasodilating and positive inotropic activity that does not cause changes in myocardial oxygen consumption. It is used in patients with congestive heart failure. Trials were halted in the U.S., but the drug is used in various countries.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Perfan	Kegg
Aventis brand OF enoximone	HMDB
Enoximone aventis brand	HMDB
Fenoximone	HMDB
Enoximone myogen brand	HMDB
Myogen brand OF enoximone	HMDB
Carinopharm brand OF enoximone	HMDB
Enoximone carinopharm brand	HMDB

Chemical Formula

C₁₂H₁₂N₂O₂S

Average Molecular Mass

248.301 g/mol

Monoisotopic Mass

248.062 g/mol

CAS Registry Number

77671-31-9

IUPAC Name

4-methyl-5-[4-(methylsulfanyl)benzoyl]-2,3-dihydro-1H-imidazol-2-one

Traditional Name

enoximone

SMILES

CSC1=CC=C(C=C1)C(=O)C1=C(C)NC(=O)N1

InChI Identifier

InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)

InChI Key

ZJKNESGOIKRXQY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-phenylketones

Alternative Parents

Substituents

Aryl-phenylketone
Aryl thioether
Benzoyl
Thiophenol ether
Imidazole-4-carbonyl group
Alkylarylthioether
Monocyclic benzene moiety
Benzenoid
Azole
Heteroaromatic compound
Imidazole
Vinylogous amide
Urea
Sulfenyl compound
Organoheterocyclic compound
Thioether
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.068 g/L	ALOGPS
logP	1.97	ALOGPS
logP	1.84	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.68	ChemAxon
pKa (Strongest Basic)	-7.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	70.04 m³·mol⁻¹	ChemAxon
Polarizability	25.67 Å³	ChemAxon
Number of Rings	2	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-4940000000-2c3d1d1ddd2652a0e57c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-004i-3910100000-ff2ed6a9d4b5b2530185	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-004i-3910100000-ff2ed6a9d4b5b2530185	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-0e4975ce7aaf5ff4fc28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1190000000-df4edb235b0c4a91505e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f7y-9640000000-920c05b460908f787465	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-4390000000-c4adff3885f495ea4c8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-3970000000-c39dc81cb11ea90992ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-9000000000-495a6052f4f3d6d21398	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-8bd98f7a7fc6db23ff0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0690000000-1303c6a9cc10a4120574	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ukc-6900000000-b391e964d41a1cc1220a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-409760192e17bc5104c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f6t-9830000000-c2debf31c8846a740a40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9600000000-a31795b584b0ae92bcff	Spectrum