2',6'-Bis(diethylamino)spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one (CED0173704)

Record Information

Version

1.0

Creation Date

2026-04-05 06:36:48 UTC

Update Date

2026-04-05 06:36:48 UTC

SynCED ID

CED0173704

Secondary Accession Numbers

CHEM094925

Identification

Common Name

2',6'-Bis(diethylamino)spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one

Class

Small Molecule

Description

2',6'-Bis(diethylamino)spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one belongs to the 1-benzopyrans, a subclass of benzopyrans within the organic compounds. This organoheterocyclic compound has the formula C28H30N2O3 and an average molecular weight of 456.59 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₈H₃₀N₂O₃

Average Molecular Mass

456.586 g/mol

Monoisotopic Mass

442.226 g/mol

CAS Registry Number

24460-39-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCN(CC)C1=CC2=C(C=C1)C1(OC(=O)C3=C1C=CC=C3)C1=C(O2)C=C(C)C(=C1)N(CC)CC

InChI Identifier

InChI=1/C28H30N2O3/c1-5-29(6-2)19-14-16-25-24(17-19)28(22-12-10-9-11-21(22)27(31)33-28)23-15-13-20(18-26(23)32-25)30(7-3)8-4/h9-18H,5-8H2,1-4H3

InChI Key

VZVZCIMEWLCMAZ-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

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
697.0 Log mg/kg [390:1200]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000612	Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.	Personal care & cosmetics	Not Available
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	Not Available

Pathways

0 pathwaysPathway Source: PathBank

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	Immunoglobulin lambda variable 6-57	P01721	Humans	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.339 Statistical Significance 2.20e-04 Supporting Reference Compounds 2 E-value 1.71268
Click to view 3D structure	Thymidylate synthase	P00469	Lactobacillus casei	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.339 Statistical Significance 0.0024 Supporting Reference Compounds 33 E-value 18.606
Click to view 3D structure	Thymidylate synthase	P0CS13	Cryptococcus neoformans var. neoformans B-3501A	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.284 Low confidence Statistical Significance 6.00e-05 Supporting Reference Compounds 7 E-value 0.467095
Click to view 3D structure	Thymidylate synthase	P0A884	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.339 Statistical Significance 1.20e-04 Supporting Reference Compounds 7 E-value 0.934191
Click to view 3D structure	Thymidylate synthase	C3SWJ7	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.284 Low confidence Statistical Significance 0.0026 Supporting Reference Compounds 24 E-value 20.3186
Click to view 3D structure	Thymidylate synthase	P04818	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.339 Statistical Significance 0.0055 Supporting Reference Compounds 51 E-value 42.5835
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.509 Statistical Significance 0.3348 Supporting Reference Compounds 825 E-value 2606.63
Click to view 3D structure	Mothers against decapentaplegic homolog 3	P84022	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.509 Statistical Significance 5.40e-04 Supporting Reference Compounds 17 E-value 4.20386
Click to view 3D structure	Beta Lactamase	Q932Y6	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.314 Statistical Significance 0.0356 Supporting Reference Compounds 91 E-value 277.143
Click to view 3D structure	Sphingomyelin phosphodiesterase 2	O70572	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.235 Low confidence Statistical Significance 0.0042 Supporting Reference Compounds 1 E-value 32.541
Click to view 3D structure	Tyrosyl-DNA phosphodiesterase 2	O95551	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.261 Low confidence Statistical Significance 0.0116 Supporting Reference Compounds 60 E-value 90.3051
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.449 Statistical Significance 0.1571 Supporting Reference Compounds 242 E-value 1223.17
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.449 Statistical Significance 0.2397 Supporting Reference Compounds 407 E-value 1865.89
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.449 Statistical Significance 0.2394 Supporting Reference Compounds 372 E-value 1864.02
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.253 Low confidence Statistical Significance 0.7918 Supporting Reference Compounds 1498 E-value 6164.41
Click to view 3D structure	Chorismate synthase	P0A2Y6	Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.275 Low confidence Statistical Significance 8.90e-04 Supporting Reference Compounds 2 E-value 6.92858
Click to view 3D structure	Luciferin 4-monooxygenase	P08659	Photinus pyralis	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.314 Statistical Significance 0.1564 Supporting Reference Compounds 114 E-value 1217.56
Click to view 3D structure	Thymidylate synthase	Q834R3	Enterococcus faecalis (strain ATCC 700802 / V583)	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.339 Statistical Significance 5.40e-04 Supporting Reference Compounds 3 E-value 4.20386
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.253 Low confidence Statistical Significance 0.7474 Supporting Reference Compounds 1130 E-value 5818.61
Click to view 3D structure	Sterol carrier protein 2	P22307	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.224 Low confidence Statistical Significance 0.0062 Supporting Reference Compounds 1 E-value 48.1108
Click to view 3D structure	Sentrin-specific protease 8	Q96LD8	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.261 Low confidence Statistical Significance 0.0954 Supporting Reference Compounds 104 E-value 742.837
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.261 Low confidence Statistical Significance 0.0812 Supporting Reference Compounds 112 E-value 632.369
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.449 Statistical Significance 0.3479 Supporting Reference Compounds 472 E-value 2708.69
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.449 Statistical Significance 0.2784 Supporting Reference Compounds 332 E-value 2167.09
Click to view 3D structure	Carbonic anhydrase 13	Q8N1Q1	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.449 Statistical Significance 0.0874 Supporting Reference Compounds 92 E-value 680.48