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Substance Name: 1,3-Benzodioxole-5-hexanamine, delta-(2-(1,3-benzodioxol-5-yl)ethyl)-N,N-dimethyl-, 2-hydroxy-1,2,3-propanetricarboxylate (salt)
RN: 56903-81-2
InChIKey: DWXGFVVWAHTRQW-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C24-H31-N-O4.C6-H8-O7

Molecular Weight

  • 589.6341
 
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Names and Synonyms

  • 1,3-Benzodioxole-5-hexanamine, delta-(2-(1,3-benzodioxol-5-yl)ethyl)-N,N-dimethyl-, 2-hydroxy-1,2,3-propanetricarboxylate (salt)

Registry Numbers

CAS Registry Number

  • 56903-81-2

System Generated Number

  • 0056903812

Molecular Formulas

Molecular Formula

  • C24-H31-N-O4.C6-H8-O7

Molecular Formula Fragments

  • C24-H31-N-O4
  • C6-H8-O7
  • COMPONENT

Structure Descriptors

InChI

1S/C24H31NO4.C6H8O7/c1-25(2)13-3-4-18(5-7-19-9-11-21-23(14-19)28-16-26-21)6-8-20-10-12-22-24(15-20)29-17-27-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-12,14-15,18H,3-8,13,16-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

InChIKey

DWXGFVVWAHTRQW-UHFFFAOYSA-N

Smiles

CN(C)CCCC(CCc1ccc2c(c1)OCO2)CCc3ccc4c(c3)OCO4.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 122mg/kg (122mg/kg)   Farmaco, Edizione Scientifica. Vol. 30, Pg. 721, 1975.
mouse LD50 intravenous 46200ug/kg (46.2mg/kg)   Farmaco, Edizione Scientifica. Vol. 30, Pg. 721, 1975.
mouse LD50 oral 642mg/kg (642mg/kg)   Farmaco, Edizione Scientifica. Vol. 30, Pg. 721, 1975.
rat LD50 intraperitoneal 127mg/kg (127mg/kg)   Farmaco, Edizione Scientifica. Vol. 30, Pg. 721, 1975.
rat LD50 intravenous 33200ug/kg (33.2mg/kg)   Farmaco, Edizione Scientifica. Vol. 30, Pg. 721, 1975.
rat LD50 oral 1228mg/kg (1228mg/kg)   Farmaco, Edizione Scientifica. Vol. 30, Pg. 721, 1975.