ContaminantDB: Etofylline clofibrate

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:40:56 UTC

Update Date

2016-11-09 01:15:27 UTC

Accession Number

CHEM016701

Identification

Common Name

Etofylline clofibrate

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
Etofylline clofibrate	Kegg
Duolip	Kegg
Etofylline clofibric acid	Generator
2-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoic acid	Generator
2-(1,3-Dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoic acid	Generator
4-Chlorophenoxyisobutyrate theophylline-7-ethyl ester	MeSH
Merckle brand OF etofyllinclofibrate	MeSH
Etofyllinclofibrate	MeSH
Etophylline clofibrate	MeSH

Chemical Formula

C₁₉H₂₁ClN₄O₅

Average Molecular Mass

420.850 g/mol

Monoisotopic Mass

420.120 g/mol

CAS Registry Number

54504-70-0

IUPAC Name

2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

Traditional Name

theofibrate

SMILES

CN1C2=C(N(CCOC(=O)C(C)(C)OC3=CC=C(Cl)C=C3)C=N2)C(=O)N(C)C1=O

InChI Identifier

InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3

InChI Key

KYAKGJDISSNVPZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Xanthines

Alternative Parents

Substituents

Phenoxyacetate
Xanthine
6-oxopurine
Purinone
Alkaloid or derivatives
Phenoxy compound
Phenol ether
Alkyl aryl ether
Halobenzene
Pyrimidone
Chlorobenzene
N-substituted imidazole
Aryl chloride
Aryl halide
Pyrimidine
Benzenoid
Monocyclic benzene moiety
Imidazole
Azole
Vinylogous amide
Heteroaromatic compound
Carboxylic acid ester
Urea
Lactam
Ether
Carboxylic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organochloride
Organohalogen compound
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	0.12 g/L	ALOGPS
logP	2.26	ALOGPS
logP	2.33	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-0.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	93.97 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.25 m³·mol⁻¹	ChemAxon
Polarizability	42.23 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0911000000-f55e72c7f1656d062ec2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-0360900000-425493d9d76458cc3708	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-1941100000-dbba2846bfc7ee0d261c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-3900000000-0e91250329611cfa6680	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0561900000-c7468599e2d5d2423004	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0911200000-9b91ee3b0d3566fe971c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-2900000000-d88f32ad9076024e2cbd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0030900000-916f9112488d2ca76a25	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053u-0970000000-6c277075148f062c661a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-6930000000-ec533b90232a5221060d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0410900000-fc334dff40fd998a0fb3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-4901000000-423c7f06dc67b313d10f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9310000000-57cfa9d22ea78296b734	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

Not Available

HMDB ID

HMDB0252112

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

37521

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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

Etofylline clofibrate (CHEM016701)

Structure for CHEM016701: Etofylline clofibrate