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Substance Name: Acetic acid, (4-chlorophenoxy)-, 1-((1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)methyl)-1,2-ethanediyl ester
RN: 54504-72-2
InChIKey: MASPOVFZXOCNOE-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C26-H24-Cl2-N4-O8

Molecular Weight

  • 591.402
 
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Names and Synonyms

Synonyms

  • 1-(7-Theophyllinyl)-2,3-propylidene di(p-chlorophenoxyacetate)
  • BRN 1207828
  • ML 1042

Systematic Name

  • Acetic acid, (4-chlorophenoxy)-, 1-((1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)methyl)-1,2-ethanediyl ester

Registry Numbers

CAS Registry Number

  • 54504-72-2

System Generated Number

  • 0054504722

Structure Descriptors

InChI

1S/C26H24Cl2N4O8/c1-30-24-23(25(35)31(2)26(30)36)32(15-29-24)11-20(40-22(34)14-38-19-9-5-17(28)6-10-19)12-39-21(33)13-37-18-7-3-16(27)4-8-18/h3-10,15,20H,11-14H2,1-2H3

InChIKey

MASPOVFZXOCNOE-UHFFFAOYSA-N

Smiles

c12n(cnc1n(c(=O)n(c2=O)C)C)C[C@@H](OC(COc1ccc(Cl)cc1)=O)COC(COc1ccc(Cl)cc1)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral > 4gm/kg (4000mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 25, Pg. 1686, 1975.