Chemical substance record

Allantoin

97-59-6C₄H₆N₄O₃158.117 g/mol

Organic/Inorganic Small MoleculeChEBI source record

An imidazolidine-2,4-dione that is 5-aminohydantoin in which a carbamoyl group is attached to the exocyclic nitrogen. — ChEBI

Safety references

Safety documents & references

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Identity & molecular properties

Source-linked values

CAS number	97-59-6	ChEBI ↗
Molecular formula	C₄H₆N₄O₃	ChEBI ↗
Molar mass	158.117 g/mol	ChEBI ↗
Monoisotopic mass	158.04399 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:15676	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	158.12 g/mol	PubChem ↗
Exact mass	158.04399007 Da	PubChem ↗
Computed XLogP	-2.2	PubChem ↗
Topological polar surface area (Å²)	113	PubChem ↗
H-bond donors	4	PubChem ↗
H-bond acceptors	3	PubChem ↗
Rotatable bonds	1	PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

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Source preferred name

allantoin

IUPAC name

N-(2,5-dioxoimidazolidin-4-yl)urea

InChIKey

POJWUDADGALRAB-UHFFFAOYSA-N

SMILES

NC(=O)NC1NC(=O)NC1=O

InChI

InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)

Names & synonyms

N-(2,5-dioxoimidazolidin-4-yl)urea

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

imidazolidine-2,4-dioneChEBI parent class · 24628 ↗ureasChEBI parent class · 47857 ↗

organic heterocyclic compound organic molecular entity

Roles recorded in ChEBI

vulnerarySaccharomyces cerevisiae metaboliteEscherichia coli metabolitehuman metabolite

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.00632443 mol

Uses 158.117 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

N

Nitrogen · 4 atoms

35.43%

C

Carbon · 4 atoms

30.39%

O

Oxygen · 3 atoms

30.36%

H

Hydrogen · 6 atoms

3.83%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

Recombinant urate oxidase for the prophylaxis or treatment of hyperuricemia in patients With leukemia or lymphoma. ↗Journal of clinical oncology : official journal of the American Society of Clinical Oncology · 2001 Feb 1 · PMID 11157020

Role of i.v. allopurinol and rasburicase in tumor lysis syndrome. ↗American journal of health-system pharmacy : AJHP : official journal of the American Society of Health-System Pharmacists · 2003 Nov 1 · PMID 14619112

US2158098 · Patent reference ↗Patent cross-reference supplied by ChEBI. Association alone does not establish claim scope.

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:15676

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

Additional molecular descriptorsNCBI PubChem · CID 204 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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