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Substance Name: Inositol, hexakis(2-(p-chlorophenoxy)-2-methylpropionate), myo-
RN: 14496-74-3
InChIKey: AJBMYARIGCYLQH-ZKXSZSDQSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C66-H66-Cl6-O18

Molecular Weight

  • 1359.95
 
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Names and Synonyms

Synonym

  • BRN 1900042

Systematic Name

  • Inositol, hexakis(2-(p-chlorophenoxy)-2-methylpropionate), myo-

Registry Numbers

CAS Registry Number

  • 14496-74-3

System Generated Number

  • 0014496743

Structure Descriptors

InChI

1S/C66H66Cl6O18/c1-61(2,85-43-25-13-37(67)14-26-43)55(73)79-49-50(80-56(74)62(3,4)86-44-27-15-38(68)16-28-44)52(82-58(76)64(7,8)88-46-31-19-40(70)20-32-46)54(84-60(78)66(11,12)90-48-35-23-42(72)24-36-48)53(83-59(77)65(9,10)89-47-33-21-41(71)22-34-47)51(49)81-57(75)63(5,6)87-45-29-17-39(69)18-30-45/h13-36,49-54H,1-12H3/t49-,50-,51-,52+,53-,54-

InChIKey

AJBMYARIGCYLQH-ZKXSZSDQSA-N

Smiles

C(C(C)(C)Oc1ccc(cc1)Cl)(=O)O[C@H]1[C@H]([C@H]([C@@H]([C@H]([C@@H]1OC(C(C)(C)Oc1ccc(cc1)Cl)=O)OC(C(C)(C)Oc1ccc(cc1)Cl)=O)OC(C(C)(C)Oc1ccc(cc1)Cl)=O)OC(C(C)(C)Oc1ccc(cc1)Cl)=O)OC(C(C)(C)Oc1ccc(cc1)Cl)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 10gm/kg (10000mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 90, Pg. 921, 1970.