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Substance Name: Penberol
RN: 42241-78-1
UNII: 5KAI8N485T
InChIKey: KPUGJSNAPAAEJB-RAXLEYEMSA-N

Molecular Formula

  • C15-H17-Br-O4

Molecular Weight

  • 341.199
 
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Names and Synonyms

Name of Substance

  • Penberol

Synonyms

  • (E)-3-Bromo-4-oxo-4-(4-(pentyloxy)phenyl)-2-butenoic acid
  • BRN 2132369
  • NSC 172760
  • Penberol
  • UNII-5KAI8N485T

Systematic Name

  • 2-Butenoic acid, 3-bromo-4-oxo-4-(4-(pentyloxy)phenyl)-, (E)-

Registry Numbers

CAS Registry Number

  • 42241-78-1

FDA UNII

  • 5KAI8N485T

System Generated Number

  • 0042241781

Structure Descriptors

InChI

1S/C15H17BrO4/c1-2-3-4-9-20-12-7-5-11(6-8-12)15(19)13(16)10-14(17)18/h5-8,10H,2-4,9H2,1H3,(H,17,18)/b13-10-

InChIKey

KPUGJSNAPAAEJB-RAXLEYEMSA-N

Smiles

c1(C(\C(=C\C(O)=O)Br)=O)ccc(OCCCCC)cc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 109mg/kg (109mg/kg)   National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986,