ContaminantDB: Etofylline

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:40:50 UTC

Update Date

2016-11-09 01:15:27 UTC

Accession Number

CHEM016700

Identification

Common Name

Etofylline

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Oxyphyllin	Kegg
Oxyphylline	MeSH
Aethophyllinum	MeSH
beta-Hydroxyethyltheophylline	MeSH
Etofylline	MeSH
Etophylline	MeSH
7-(2-Hydroxyethyl)theophylline	MeSH
Soluphylline	MeSH
Etophyllin	MeSH
Oxyethyltheophylline	MeSH

Chemical Formula

C₉H₁₂N₄O₃

Average Molecular Mass

224.220 g/mol

Monoisotopic Mass

224.091 g/mol

CAS Registry Number

519-37-9

IUPAC Name

7-(2-hydroxyethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Traditional Name

etofylline

SMILES

CN1C2=C(N(CCO)C=N2)C(=O)N(C)C1=O

InChI Identifier

InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3

InChI Key

NWPRCRWQMGIBOT-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

Xanthine
6-oxopurine
Purinone
Alkaloid or derivatives
Pyrimidone
N-substituted imidazole
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
Lactam
Urea
Alkanolamine
Azacycle
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Alcohol
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	17.9 g/L	ALOGPS
logP	-0.73	ALOGPS
logP	-1.2	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	15.45	ChemAxon
pKa (Strongest Basic)	-0.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	78.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	56.12 m³·mol⁻¹	ChemAxon
Polarizability	21.86 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-014i-0910000000-aa0268cfd606377363a6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 65V, Positive	splash10-00di-1900000000-a9e3fca70bba91d133c9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 5V, Positive	splash10-00c0-2940000000-b7559253a84cf660d03b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00e9-1900000000-373a28f9500754d4b825	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Positive	splash10-014i-9200000000-fba5f0172d3c92f33730	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 70V, Positive	splash10-00di-2900000000-6898196cee3b0c993eae	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00di-4900000000-cdf0ef9fdb74c8e43104	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00e9-0900000000-10b1ada090a96d2d8692	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-0089-0900000000-8a1206d50ea3ca9f3df0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0089-0900000000-22a9dced6bdafc3d023e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0490000000-7fbc00cd39fb2f24e70d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-001i-0900000000-e956b56d9609cbf36066	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00e9-2910000000-ce39cf85a1c354a85a2d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 70V, Positive	splash10-00di-2900000000-b441801a742f8ea011ed	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-014i-9100000000-b2389caf9148ad7be861	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00e9-3900000000-299695f036afea865240	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 5V, Positive	splash10-00c0-2940000000-9773f78d5c3f7c0d8563	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0490000000-12c8d4913c6d6b9219c1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00e9-2910000000-f408d6299bce7f3a0388	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00e9-3900000000-449c199c81cde0c0c44c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-394c979c5fc7e87429d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ar0-1970000000-77a8d1c38133e79ac321	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-4900000000-5bccd5846edcf8641749	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0490000000-7af03162e9ddd987fc4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-1940000000-b256ad37245c60c8f7f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0rkc-9800000000-8bb34da98627522a5547	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	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

HMDB0252111

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

1820

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 (CHEM016700)

Structure for CHEM016700: Etofylline