ContaminantDB: Oxeladin citrate

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:50:29 UTC

Update Date

2016-11-09 01:15:56 UTC

Accession Number

CHEM019122

Identification

Common Name

Oxeladin citrate

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
2-[2-(Diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate; 2-hydroxypropane-1,2,3-tricarboxylate	Generator
2-[2-(Diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoic acid; 2-hydroxypropane-1,2,3-tricarboxylic acid	Generator
Oxeladin	MeSH
2-(2-Diethylaminoethoxy)ethyl 2-ethyl-2-phenylbutyrate	MeSH
Pectamol	MeSH
Oxeladin citrate	MeSH
Tussimol	MeSH
Paxéladine	MeSH
2-[2-(Diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate
2-hydroxypropane-1,2,3-tricarboxylate
2-[2-(Diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoic acid
2-hydroxypropane-1,2,3-tricarboxylic acid

Chemical Formula

C₂₆H₄₁NO₁₀

Average Molecular Mass

527.611 g/mol

Monoisotopic Mass

527.273 g/mol

CAS Registry Number

52432-72-1

IUPAC Name

2-[2-(diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate; 2-hydroxypropane-1,2,3-tricarboxylic acid

Traditional Name

citric acid; oxeladin

SMILES

OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CC)CCOCCOC(=O)C(CC)(CC)C1=CC=CC=C1

InChI Identifier

InChI=1S/C20H33NO3.C6H8O7/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-13H,5-8,14-17H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

InChI Key

KVKJFNUGVOFNGU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Phenylpropane
Fatty acid ester
Alpha-hydroxy acid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Hydroxy acid
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid
Dialkyl ether
Ether
Alcohol
Organonitrogen compound
Organooxygen compound
Organic salt
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Not Available

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	0.016 g/L	ALOGPS
logP	4.62	ALOGPS
logP	4.43	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	98.97 m³·mol⁻¹	ChemAxon
Polarizability	40.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-004i-0000090000-ba147cd17e157669be9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000090000-ba147cd17e157669be9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000090000-ba147cd17e157669be9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000090000-f9bfb5e6168b6bf74945	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000090000-f9bfb5e6168b6bf74945	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0000090000-f9bfb5e6168b6bf74945	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

DBSALT002252

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

40384

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

Oxeladin citrate (CHEM019122)

Structure for CHEM019122: Oxeladin citrate