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Substance Name: Benzenebutanoic acid, 4-(1,1-dimethylethyl)-3-nitro-gamma-oxo-
RN: 35288-12-1
InChIKey: VFFPRQUKECOMLI-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C14-H17-N-O5

Molecular Weight

  • 279.29
 
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Names and Synonyms

Synonyms

  • 4-(1,1-Dimethylethyl)-3-nitro-gamma-oxobenzenebutanoic acid
  • BRN 2875610
  • CB 851

Systematic Name

  • Benzenebutanoic acid, 4-(1,1-dimethylethyl)-3-nitro-gamma-oxo-

Registry Numbers

CAS Registry Number

  • 35288-12-1

System Generated Number

  • 0035288121

Structure Descriptors

InChI

1S/C14H17NO5/c1-14(2,3)10-5-4-9(8-11(10)15(19)20)12(16)6-7-13(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18)

InChIKey

VFFPRQUKECOMLI-UHFFFAOYSA-N

Smiles

c1(cc(c(cc1)C(C)(C)C)[N+](=O)[O-])C(CCC(=O)O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 1gm/kg (1000mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 24, Pg. 1360, 1974.