ContaminantDB: Efloxate

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:39:29 UTC

Update Date

2016-11-09 01:16:06 UTC

Accession Number

CHEM019961

Identification

Common Name

Efloxate

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Efloxic acid	Generator
Recordil	MeSH
Efloxate	MeSH
Ethyl 2-[(4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetic acid	Generator

Chemical Formula

C₁₉H₁₆O₅

Average Molecular Mass

324.332 g/mol

Monoisotopic Mass

324.100 g/mol

CAS Registry Number

119-41-5

IUPAC Name

ethyl 2-[(4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetate

Traditional Name

coril

SMILES

CCOC(=O)COC1=CC2=C(C=C1)C(=O)C=C(O2)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H16O5/c1-2-22-19(21)12-23-14-8-9-15-16(20)11-17(24-18(15)10-14)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3

InChI Key

ZVXBAHLOGZCFTP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

Alternative Parents

Substituents

Flavone
Chromone
Phenoxyacetate
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.0078 g/L	ALOGPS
logP	3.55	ALOGPS
logP	2.79	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	15.8	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	89.04 m³·mol⁻¹	ChemAxon
Polarizability	34.27 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-2089000000-188b80575b0d8d4fdb1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004r-3092000000-3094bf435165c28dacb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-4590000000-3df766eb3db3a7cf9402	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-3096000000-c6c27224b639885ee591	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1090000000-488f5b0f7322431495fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-3590000000-743ccecc813a0b9df64f	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

DB13333

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

Efloxate

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

8395

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

Efloxate (CHEM019961)

Structure for CHEM019961: Efloxate