[6'-acetyloxy-5-(chloromethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate (CED0143809)

Record Information

Version

1.0

Creation Date

2026-08-22 04:31:59 UTC

Update Date

2026-08-22 04:31:59 UTC

Accession Number

CHEM209294

Identification

Common Name

[6'-acetyloxy-5-(chloromethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate

Class

Small Molecule

Description

[6'-acetyloxy-5-(chloromethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate belongs to the 1-benzopyrans, a subclass of benzopyrans within the organic compounds. This organoheterocyclic compound has the formula C25H17ClO7 and an average molecular weight of 464.80 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₅H₁₇ClO₇

Average Molecular Mass

464.800 g/mol

Monoisotopic Mass

464.066 g/mol

CAS Registry Number

136832-63-8

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C25H17ClO7/c1-13(27)30-16-4-7-20-22(10-16)32-23-11-17(31-14(2)28)5-8-21(23)25(20)19-6-3-15(12-26)9-18(19)24(29)33-25/h3-11H,12H2,1-2H3

InChI Key

IPJDHSYCSQAODE-UHFFFAOYSA-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

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-000f-4219300000-f3a995d5a93d560e6dc0	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0000900000-c8ef0f1a5c28ce824664	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01b9-0001900000-0d33174ef82d95c95613	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0009100000-fda543e29fc35be44af7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00b9-0009700000-2bf4dbfb79a2ca9f23aa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00b9-0009700000-ed9c7349fedb6d973edc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0009100000-81f55eda29000bfcdd43	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
8364.0	Log mg/kg	[4700:15000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference

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	Thymidylate synthase	P00469	Lactobacillus casei	Predicted (SEA)	29.972
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	2806.23
Click to view 3D structure	Natural cytotoxicity triggering receptor 1	O76036	Humans	Predicted (SEA)	2.56902
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	385.509
Click to view 3D structure	Thymidylate synthase	P0CS13	Cryptococcus neoformans var. neoformans B-3501A	Predicted (SEA)	1.32344
Click to view 3D structure	Sodium/iodide cotransporter	Q63008	Rattus norvegicus	Predicted (SEA)	72.7112
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	1185.57
Click to view 3D structure	G-protein coupled receptor 55	Q9Y2T6	Humans	Predicted (SEA)	425.991
Click to view 3D structure	Thymidylate synthase	C3SWJ7	Escherichia coli	Predicted (SEA)	32.7745
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	3681.1
Click to view 3D structure	Platelet-derived growth factor receptor alpha	P16234	Humans	Predicted (SEA)	2713.2
Click to view 3D structure	Cholinesterase	P81908	Equus caballus	Predicted (SEA)	1103.28
Click to view 3D structure	Alpha-ketoglutarate-dependent dioxygenase FTO	Q9C0B1	Humans	Predicted (SEA)	80.8075
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	1625.8
Click to view 3D structure	Amine oxidase [flavin-containing] B	P19643	Rattus norvegicus	Predicted (SEA)	437.357
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	2003.61
Click to view 3D structure	E3 ubiquitin-protein ligase RNF4	P78317	Humans	Predicted (SEA)	122.301
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	1237.8
Click to view 3D structure	Sphingosine 1-phosphate receptor 5	Q9H228	Humans	Predicted (SEA)	489.672
Click to view 3D structure	Sphingosine 1-phosphate receptor 1	P21453	Humans	Predicted (SEA)	864.749
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	412.134
Click to view 3D structure	Thymidylate synthase	P04818	Humans	Predicted (SEA)	99.2578
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	1254.46
Click to view 3D structure	Thymidylate synthase	P0A884	Escherichia coli (strain K12)	Predicted (SEA)	2.64687
Click to view 3D structure	Thymidylate synthase	P13100	Pneumocystis carinii	Predicted (SEA)	1.86838