1,5,5-Trimethylhydantoin (CED0189909)

Record Information

Version

1.0

Creation Date

2016-06-03 13:38:16 UTC

Update Date

2026-08-23 03:57:49 UTC

Accession Number

CHEM045737

Identification

Common Name

1,5,5-Trimethylhydantoin

Class

Small Molecule

Description

1,5,5-Trimethylhydantoin belongs to the imidazolidines, a subclass of azolidines within the organic compounds. It is an organoheterocyclic compound with the formula C6H10N2O2 and an average molecular weight of 142.16 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₀N₂O₂

Average Molecular Mass

142.158 g/mol

Monoisotopic Mass

142.074 g/mol

CAS Registry Number

6851-81-6

IUPAC Name

4-hydroxy-1,5,5-trimethyl-2,5-dihydro-1H-imidazol-2-one

Traditional Name

4-hydroxy-1,5,5-trimethylimidazol-2-one

SMILES

CN1C(=O)N=C(O)C1(C)C

InChI Identifier

InChI=1S/C6H10N2O2/c1-6(2)4(9)7-5(10)8(6)3/h1-3H3,(H,7,9,10)

InChI Key

ZNYIPTYJBRGSSL-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
N-acyl urea
Ureide
Dicarboximide
Urea
Carbonic acid derivative
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	18.8 g/L	ALOGPS
logP	-0.83	ALOGPS
logP	0.14	ChemAxon
logS	-0.88	ALOGPS
pKa (Strongest Acidic)	6.04	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.9 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	35.47 m³·mol⁻¹	ChemAxon
Polarizability	13.95 Å³	ChemAxon
Number of Rings	1	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	splash10-0006-2900000000-cb69d9e58b5c4e3a3312	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9000000000-d12745f1db35fd7ade4e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05fr-9000000000-105e6bda37e75ac65a3c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ox-2900000000-8d61bbd98ced20fe1d3f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006x-9800000000-ce91ca6f69e0febd0d77	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00r6-9000000000-3be42d292b5e0d986ef6	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
5424.0	Log mg/kg	[3000:9600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
233	Brushes	Personal care & cosmetics	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	Extended-spectrum beta-lactamase PER-6	D5HSX5	Aeromonas allosaccharophila	Predicted (SEA)	5.0602
Click to view 3D structure	ADC-14 protein	Q0VTR6	Acinetobacter genomosp. 3	Predicted (SEA)	5.0602
Click to view 3D structure	Beta-lactamase SHV-11	Q7X575	Escherichia coli	Predicted (SEA)	5.0602
Click to view 3D structure	ADC-16 protein	Q0VTR8	Acinetobacter genomosp. 3	Predicted (SEA)	5.0602
Click to view 3D structure	3-oxoacyl-[acyl-carrier-protein] synthase 2	P9WQD7	Mycobacterium tuberculosis	Predicted (SEA)	0.856341
Click to view 3D structure	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	98.7907
Click to view 3D structure	Adenosine receptor A2b	P29275	Humans	Predicted (SEA)	5594.4
Click to view 3D structure	Adenosine receptor A1	P25099	Rattus norvegicus	Predicted (SEA)	4764.45
Click to view 3D structure	Myosin-4	Q28641	Oryctolagus cuniculus	Predicted (SEA)	154.064
Click to view 3D structure	Dihydrofolate reductase	P00378	Gallus gallus	Predicted (SEA)	759.575
Click to view 3D structure	Hydroxyacid oxidase 1	I3LVF1	Sus scrofa	Predicted (SEA)	48.1108
Click to view 3D structure	Adenosine receptor A2a	P46616	Cavia porcellus	Predicted (SEA)	606.368
Click to view 3D structure	Adenosine receptor A2a	P29274	Humans	Predicted (SEA)	6894.33
Click to view 3D structure	Beta-lactamase TEM	P62593	Escherichia coli	Predicted (SEA)	74.6574
Click to view 3D structure	Adenosine receptor A2a	P30543	Rattus norvegicus	Predicted (SEA)	5344.35
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	6510.22
Click to view 3D structure	Myosin-2 heavy chain	P08799	Dictyostelium discoideum	Predicted (SEA)	212.217
Click to view 3D structure	Beta-lactamase	P00811	Escherichia coli (strain K12)	Predicted (SEA)	936.604
Click to view 3D structure	Adenosine receptor A1	P28190	Bos taurus	Predicted (SEA)	3711.46
Click to view 3D structure	Cyclin-dependent kinase 5	Q00535	Humans	Predicted (SEA)	7529.97
Click to view 3D structure	Thioredoxin reductase	P61076	Plasmodium falciparum 3D7	Predicted (SEA)	63.3693
Click to view 3D structure	Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform	Q76MZ3	Mus musculus	Predicted (SEA)	7.55137
Click to view 3D structure	Dual specificity protein kinase CLK1	P49759	Humans	Predicted (SEA)	7113.55
Click to view 3D structure	Adenosine receptor A1	P30542	Humans	Predicted (SEA)	7120.48
Click to view 3D structure	Glutamate receptor 2	P19491	Rattus norvegicus	Predicted (SEA)	483.366