cis 8-methoxy-1,3-diazaspiro[4.5]decane-2,4-dione sodium salt (CED0175703)

Record Information

Version

1.0

Creation Date

2016-06-03 10:38:18 UTC

Update Date

2026-08-25 12:25:17 UTC

Accession Number

CHEM043147

Identification

Common Name

cis 8-methoxy-1,3-diazaspiro[4.5]decane-2,4-dione sodium salt

Class

Small Molecule

Description

cis 8-methoxy-1,3-diazaspiro[4.5]decane-2,4-dione sodium salt belongs to the imidazolidines, a subclass of azolidines within the organic compounds. This organoheterocyclic compound has the formula C9H14N2O3 and an average molecular weight of 198.22 g/mol. It has been found in or released from one recorded source: indoor air, dust, and atmospheric transport. The recorded exposure route for this substance is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₄N₂O₃

Average Molecular Mass

198.222 g/mol

Monoisotopic Mass

198.100 g/mol

CAS Registry Number

387825-48-1

IUPAC Name

8-methoxy-1,3-diazaspiro[4.5]deca-1,3-diene-2,4-diol

Traditional Name

8-methoxy-1,3-diazaspiro[4.5]deca-1,3-diene-2,4-diol

SMILES

COC1CCC2(CC1)N=C(O)N=C2O

InChI Identifier

InChI=1S/C9H14N2O3/c1-14-6-2-4-9(5-3-6)7(12)10-8(13)11-9/h6H,2-5H2,1H3,(H2,10,11,12,13)

InChI Key

UXORSOFXUKJTFE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Imidazolidines

Direct Parent

Hydantoins

Alternative Parents

Substituents

Hydantoin
Alpha-amino acid or derivatives
5-monosubstituted hydantoin
N-acyl urea
Ureide
Dicarboximide
Carbonic acid derivative
Urea
Carboxylic acid derivative
Dialkyl ether
Ether
Azacycle
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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	1.19 g/L	ALOGPS
logP	0.17	ALOGPS
logP	1.09	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	0.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.41 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	49.56 m³·mol⁻¹	ChemAxon
Polarizability	20.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-a9f1182f1471dfef113b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-1900000000-2ff313815c95884899d2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9100000000-d8b45c93c3ab1a669663	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-b7b4b28a4ce53b73d276	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fr5-4900000000-df2c0f62f21067bdcd7e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9600000000-bda548fc080986828495	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
2201.0	Log mg/kg	[1200:3900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	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	Potassium voltage-gated channel subfamily KQT member 4	Q9JK96	Rattus norvegicus	Predicted (SEA)	34.4094
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	1111.84
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	4774.26
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	7566.01
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	5156.42
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	7544.21
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	152.974
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	7625.02
Click to view 3D structure	Sex hormone-binding globulin	P08689	Rattus norvegicus	Predicted (SEA)	30.0498
Click to view 3D structure	Mineralocorticoid receptor	P08235	Humans	Predicted (SEA)	4080.7
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	379.048
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	5508.46
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	7682.24
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	7597.38
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	96.0659
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	7443.4
Click to view 3D structure	Alpha-glucosidase MAL12	P53341	Saccharomyces cerevisiae S288c	Predicted (SEA)	35.8885
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	7548.57
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	7253.13
Click to view 3D structure	Androgen receptor	P19091	Mus musculus	Predicted (SEA)	991.721
Click to view 3D structure	Kappa-type opioid receptor	P41144	Cavia porcellus	Predicted (SEA)	5417.53
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	6625.36
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	5303.09
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	7742.26
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	7585.55