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Substance Name: 2H-1-Benzopyran-2-one, 4-hydroxy-3-(1-(4-iodophenyl)-3-oxobutyl)- (9CI)
RN: 5543-62-4
InChIKey: PFHMVMIFNQXMFI-UHFFFAOYSA-N

Molecular Formula

  • C19-H15-I-O4

Molecular Weight

  • 434.224
 
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Names and Synonyms

Synonyms

  • 3-(alpha-Acetonyl-p-iodobenzyl)-4-hydroxycoumarin
  • Diocoumine

Systematic Names

  • 2H-1-Benzopyran-2-one, 4-hydroxy-3-(1-(4-iodophenyl)-3-oxobutyl)- (9CI)
  • Coumarin, 3-(alpha-acetonyl-p-iodobenzyl)-4-hydroxy-

Registry Numbers

CAS Registry Number

  • 5543-62-4

System Generated Number

  • 0005543624

Structure Descriptors

InChI

1S/C19H15IO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3

InChIKey

PFHMVMIFNQXMFI-UHFFFAOYSA-N

Smiles

c1([C@@H](c2ccc(I)cc2)CC(C)=O)c(c2c(cccc2)oc1=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1140mg/kg (1140mg/kg)   Therapie. Vol. 22, Pg. 207, 1967.