Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro-1,3,4,6-tetrakis(hydroxymethyl)- (CED0180193)

Record Information

Version

1.0

Creation Date

2016-05-19 04:00:03 UTC

Update Date

2026-08-24 15:11:54 UTC

Accession Number

CHEM012693

Identification

Common Name

Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro-1,3,4,6-tetrakis(hydroxymethyl)-

Class

Small Molecule

Description

Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro-1,3,4,6-tetrakis(hydroxymethyl)- belongs to the imidazolidines, a subclass of azolidines within the organic compounds. This organoheterocyclic compound has the chemical formula C8H14N4O6 and an average molecular weight of 262.22 g/mol. The compound is utilized as an industrial biocide. It has been identified in three recorded sources, including drinking water, pesticides used in agriculture and land management, and processing meats within food, food processing and cookware. Recorded routes of exposure for this substance include oral and inhalation.

Contaminant Type

Pesticide

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₄N₄O₆

Average Molecular Mass

262.222 g/mol

Monoisotopic Mass

262.091 g/mol

CAS Registry Number

5395-50-6

IUPAC Name

1,3,4,6-tetrakis(hydroxymethyl)-octahydro-[1,3]diazolo[4,5-d]imidazole-2,5-dione

Traditional Name

1,3,4,6-tetrakis(hydroxymethyl)-dihydro-[1,3]diazolo[4,5-d]imidazole-2,5-dione

SMILES

OCN1C2C(N(CO)C1=O)N(CO)C(=O)N2CO

InChI Identifier

InChI=1S/C8H14N4O6/c13-1-9-5-6(11(3-15)7(9)17)12(4-16)8(18)10(5)2-14/h5-6,13-16H,1-4H2

InChI Key

UUGLSEIATNSHRI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazolidinones. These are organic compounds containing an imidazolidinone moiety, which is an imidazolidine ring bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Imidazolidines

Direct Parent

Imidazolidinones

Alternative Parents

Substituents

Imidazolidinone
Urea
Carbonic acid derivative
Azacycle
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	75.2 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-3.1	ChemAxon
logS	-0.54	ALOGPS
pKa (Strongest Acidic)	13.35	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.02 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.43 m³·mol⁻¹	ChemAxon
Polarizability	23.67 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0ue9-0090000000-e2695845e7401b61e8c6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0090000000-a965af6a3a29d68b250a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0090000000-97c5e1a3756b24871f54	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01q9-0290000000-488ec2171bc1add9c138	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-3980000000-b251e53c14882d91ccfd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00du-0900000000-200201d3de3485c07c4a	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
5593.0	Log mg/kg	[3100:9900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
7	Pesticides	Agriculture & land management	Not Available
115	Drinking water	Drinking water & water supply	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
631	Anthraquinone Dyes	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	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	Beta-lactamase SHV-55	Q4TVR4	Klebsiella pneumoniae	Predicted (SEA)	2.49118
Click to view 3D structure	Cytidine deaminase	P32320	Humans	Predicted (SEA)	52.6261
Click to view 3D structure	Cathepsin G	P08311	Humans	Predicted (SEA)	2695.3
Click to view 3D structure	Beta-lactamase TEM	P62593	Escherichia coli	Predicted (SEA)	38.8468
Click to view 3D structure	Synaptic vesicle glycoprotein 2A	Q02563	Rattus norvegicus	Predicted (SEA)	57.6863
Click to view 3D structure	Beta-lactamase	P00811	Escherichia coli (strain K12)	Predicted (SEA)	730.771
Click to view 3D structure	Neutrophil elastase	P08246	Humans	Predicted (SEA)	4511.05
Click to view 3D structure	Reverse transcriptase/RNaseH	Q72547	Human immunodeficiency virus 1	Predicted (SEA)	4546.08
Click to view 3D structure	Egl nine homolog 1	Q9GZT9	Humans	Predicted (SEA)	3869.96
Click to view 3D structure	Beta-lactamase TEM-1	Q4GY26	Escherichia coli	Predicted (SEA)	30.2055
Click to view 3D structure	Cytidine deaminase	P56389	Mus musculus	Predicted (SEA)	73.1783
Click to view 3D structure	Thymidine kinase, cytosolic	P04183	Humans	Predicted (SEA)	413.457
Click to view 3D structure	Class D beta-lactamase	Q50H31	Brachyspira pilosicoli	Predicted (SEA)	18.7617
Click to view 3D structure	Beta-lactamase	Q670S6	Pseudomonas luteola	Predicted (SEA)	18.7617
Click to view 3D structure	Beta-lactamase SHV-72	A0ZX81	Klebsiella pneumoniae	Predicted (SEA)	18.7617
Click to view 3D structure	Beta-lactamase TEM-125	Q6GWS8	Escherichia coli	Predicted (SEA)	18.7617
Click to view 3D structure	Extended-spectrum beta-lactamase CTX-M-53	Q2XPY6	Salmonella enterica subsp. enterica serovar Westhampton	Predicted (SEA)	18.7617
Click to view 3D structure	Gil1	A4KCT8	Citrobacter gillenii	Predicted (SEA)	18.7617
Click to view 3D structure	Beta-lactamase	Q9EXV5	Escherichia coli	Predicted (SEA)	18.7617
Click to view 3D structure	Flap endonuclease 1	P39748	Humans	Predicted (SEA)	2386.7
Click to view 3D structure	DNA excision repair protein ERCC-5	P28715	Humans	Predicted (SEA)	384.108
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	7245.89
Click to view 3D structure	Beta-lactamase	P05364	Enterobacter cloacae	Predicted (SEA)	155.776
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	7068.01
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	6962.68