Mrv0541 10301316452D          

 14 14  0  0  0  0            999 V2000
    4.8159   -0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304   -1.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2448   -1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2448   -0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -1.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869   -1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -1.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869   -0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6748   -0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3893    0.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6748   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <ID>
CHEBI:76158

> <NAME>
ibufenac

> <DEFINITION>
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.

> <STAR>
3

> <SYNONYM>
Ibunac; 4-Isobutylphenylacetic acid; 4-(2-Methylpropyl)benzeneacetic acid; (p-Isobutylphenyl)acetic acid

> <IUPAC_NAME>
[4-(2-methylpropyl)phenyl]acetic acid; (4-isobutylphenyl)acetic acid

> <INN>
ibufenacum; ibufenaco; ibufenac

> <BRAND_NAME>
Dytransin

> <FORMULA>
C12H16O2

> <MASS>
192.25420

> <MONOISOTOPIC_MASS>
192.11503

> <CHARGE>
0

> <SMILES>
CC(C)Cc1ccc(CC(O)=O)cc1

> <INCHI>
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)

> <INCHIKEY>
CYWFCPPBTWOZSF-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1553-60-2

> <REAXYS_REGISTRY_NUMBER>
2046683

> <CHEMIDPLUS>
1553-60-2

> <KEGG_DRUG_ACCESSION>
D01963

> <PUBMED_CITATION>
1479559; 16456879; 21128314; 2585272; 3215965; 5329891; 5657238; 5748163; 5752436; 5807207; 687781; 7587932; 9061203

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