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Chemical substance record

Ibufenac

1553-60-2C12H16O2192.258 g/mol
Organic/Inorganic Small MoleculeChEBI source record

A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 4-isobutylphenyl group. Although it was shown to be effective in treatment of rheumatoid arthritis, the clinical use of ibufenac was discontinued due to hepatotoxic side-effects. — ChEBI

Safety references

Safety documents & references

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Identity & molecular properties

Source-linked values
CAS number1553-60-2ChEBI ↗
Molecular formulaC12H16O2ChEBI ↗
Molar mass192.258 g/molChEBI ↗
Monoisotopic mass192.11503 DaChEBI ↗
Formal charge0ChEBI ↗
ChEBI identifierCHEBI:76158ChEBI ↗

Cross-source molecular data

PubChem
Molar mass192.25 g/molPubChem ↗
Exact mass192.115029749 DaPubChem ↗
Computed XLogP3.1PubChem ↗
Topological polar surface area (Ų)37.3PubChem ↗
H-bond donors1PubChem ↗
H-bond acceptors2PubChem ↗
Rotatable bonds4PubChem ↗

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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ibufenac
(4-isobutylphenyl)acetic acid
CYWFCPPBTWOZSF-UHFFFAOYSA-N
CC(C)Cc1ccc(CC(=O)O)cc1
InChI=1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)

Names & synonyms

(4-isobutylphenyl)acetic acid[4-(2-methylpropyl)phenyl]acetic acidDytransinibufenacoibufenacum

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

Classification & relationships

ChEBI ontology
monocarboxylic acidChEBI parent class · 25384 ↗
carboxylic acidorganic molecular entity

Roles recorded in ChEBI

non-steroidal anti-inflammatory drugnon-narcotic analgesicEC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitorhepatotoxic agent

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
Equivalent amount
0.00520134 mol

Uses 192.258 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions
C
Carbon · 12 atoms
74.97%
O
Oxygen · 2 atoms
16.64%
H
Hydrogen · 16 atoms
8.39%

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
Biopharmaceutical evaluation of ibufenac, ibuprofen, and their hydroxyethoxy analogs in the rabbit eye. ↗Journal of pharmacokinetics and biopharmaceutics · 1992 Aug · PMID 1479559
A systematic review of NSAIDs withdrawn from the market due to hepatotoxicity: lessons learned from the bromfenac experience. ↗Pharmacoepidemiology and drug safety · 2006 Apr · PMID 16456879
US2008014272 · Patent reference ↗Patent cross-reference supplied by ChEBI. Association alone does not establish claim scope.
US2011212904 · Patent reference ↗Patent cross-reference supplied by ChEBI. Association alone does not establish claim scope.
US4391814 · 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
EMBL-EBI ChEBI · CHEBI:76158

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

NCBI PubChem · CID 15250 · 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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