(+/-) tetrahydrofurfuryl (R)-2-[4-(6-chloroquinoxalin-2-yloxy)phenyloxy]propionate (CED0153095)

Record Information

Version

1.0

Creation Date

2016-06-03 12:39:48 UTC

Update Date

2026-04-06 05:01:31 UTC

Accession Number

CHEM044891

Identification

Common Name

(+/-) tetrahydrofurfuryl (R)-2-[4-(6-chloroquinoxalin-2-yloxy)phenyloxy]propionate

Class

Small Molecule

Description

(+/-) tetrahydrofurfuryl (R)-2-[4-(6-chloroquinoxalin-2-yloxy)phenyloxy]propionate belongs to the 2-phenoxypropionic acid esters, a subclass of benzene and substituted derivatives within the organic compounds. This compound has the chemical formula C22H21ClN2O5 and an average molecular weight of 428.87 g/mol. It is classified within the superclass of benzenoids. The substance has been identified in or released from one recorded source: Building & Construction (Stairs And Ramps).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₂₁ClN₂O₅

Average Molecular Mass

428.870 g/mol

Monoisotopic Mass

428.114 g/mol

CAS Registry Number

200509-41-7

IUPAC Name

(oxolan-2-yl)methyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate

Traditional Name

oxolan-2-ylmethyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate

SMILES

[H][C@](C)(OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)N=C2)C=C1)C(=O)OCC1([H])CCCO1

InChI Identifier

InChI=1S/C22H21ClN2O5/c1-14(22(26)28-13-18-3-2-10-27-18)29-16-5-7-17(8-6-16)30-21-12-24-20-11-15(23)4-9-19(20)25-21/h4-9,11-12,14,18H,2-3,10,13H2,1H3/t14-,18?/m1/s1

InChI Key

BBKDWPHJZANJGB-IKJXHCRLSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	0.0068 g/L	ALOGPS
logP	4.73	ALOGPS
logP	4.45	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	0.058	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	79.77 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	108.88 m³·mol⁻¹	ChemAxon
Polarizability	42.37 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-6134900000-d6b40c7ecd62be720202	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0079-9251100000-31f6a7a9df5dd1fc4afa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dr-9370000000-40fe23c7196248c1f13d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004l-0319500000-be4f64042f3bbf7750cc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00bc-3469000000-0d1252900324891a2925	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ab9-2940000000-37016f236208a40a9ed4	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2790.0	Log mg/kg	[1600:5000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
500	Stairs And Ramps	Building & Construction	Not Available
577	Watch Chains	Household items	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	ACCase	H9BT73	Alopecurus japonicus	Predicted (SEA)	4.51525
Click to view 3D structure	Acetyl-CoA carboxylase 2	E9Q4Z2	Mus musculus	Predicted (SEA)	21.175
Click to view 3D structure	Acetyl-CoA carboxylase 1	Q5SWU9	Mus musculus	Predicted (SEA)	21.175
Click to view 3D structure	Hepatocyte growth factor receptor	P08581	Humans	Predicted (SEA)	1480.23
Click to view 3D structure	Tyrosine-protein kinase receptor UFO	P30530	Humans	Predicted (SEA)	930.532
Click to view 3D structure	Aurora kinase A	O14965	Humans	Predicted (SEA)	1754.95
Click to view 3D structure	Tyrosine-protein kinase ABL1	P00519	Humans	Predicted (SEA)	1745.07
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	3328.68
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	2494.06
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	2829.43
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	2643.68
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	1835.3
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	4028.46
Click to view 3D structure	ALK tyrosine kinase receptor	Q9UM73	Humans	Predicted (SEA)	2175.11
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	P42336	Humans	Predicted (SEA)	1456.09
Click to view 3D structure	Non-receptor tyrosine-protein kinase TYK2	P29597	Humans	Predicted (SEA)	2140.46
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	3727.81
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	700.565
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	P48736	Humans	Predicted (SEA)	1242.79
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	3053.17
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	2813.78
Click to view 3D structure	Mast/stem cell growth factor receptor Kit	P10721	Humans	Predicted (SEA)	2631.85
Click to view 3D structure	Tyrosine-protein kinase BTK	Q06187	Humans	Predicted (SEA)	2493.43
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	2350.58
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	2794.32