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Substance Name: Benzoic acid, 2-hydroxy-3-methyl-5-(1-oxo-2-phenylbutyl)- (9CI)
RN: 50439-07-1
InChIKey: GQUAGNLRQXBIPW-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C18-H18-O4

Molecular Weight

  • 298.336
 
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Names and Synonyms

Synonyms

  • 5-(2-Phenylbutyryl)-2,3-cresotic acid
  • Acide (alpha ethyl phenacetyl)-5 orthocresotinique
  • Acide (alpha ethyl phenacetyl)-5 orthocresotinique [French]
  • BRN 2754288
  • F 1242

Systematic Names

  • 2,3-Cresotic acid, 5-(2-phenylbutyryl)-
  • Benzoic acid, 2-hydroxy-3-methyl-5-(1-oxo-2-phenylbutyl)- (9CI)

Registry Numbers

CAS Registry Number

  • 50439-07-1

System Generated Number

  • 0050439071

Structure Descriptors

InChI

1S/C18H18O4/c1-3-14(12-7-5-4-6-8-12)17(20)13-9-11(2)16(19)15(10-13)18(21)22/h4-10,14,19H,3H2,1-2H3,(H,21,22)

InChIKey

GQUAGNLRQXBIPW-UHFFFAOYSA-N

Smiles

c1(C([C@@H](c2ccccc2)CC)=O)cc(c(O)c(c1)C)C(O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1gm/kg (1000mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 9, Pg. 397, 1974.