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Substance Name: Acetic acid, (4-chlorophenoxy)-, 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)ethyl ester, (Z)-2-butenedioate (1:1)
RN: 87575-98-2
InChIKey: KKHATONJJKAVHF-BTJKTKAUSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C16-H23-Cl-N2-O3.C4-H4-O4

Molecular Weight

  • 442.893
 
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Names and Synonyms

Synonym

  • (4-Chlorophenoxy)acetic acid 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)ethyl ester maleate

Systematic Name

  • Acetic acid, (4-chlorophenoxy)-, 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)ethyl ester, (Z)-2-butenedioate (1:1)

Registry Numbers

CAS Registry Number

  • 87575-98-2

System Generated Number

  • 0087575982

Molecular Formulas

Molecular Formula

  • C16-H23-Cl-N2-O3.C4-H4-O4

Molecular Formula Fragments

  • C16-H23-Cl-N2-O3
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C16H23ClN2O3.C4H4O4/c1-18-7-2-8-19(10-9-18)11-12-21-16(20)13-22-15-5-3-14(17)4-6-15;5-3(6)1-2-4(7)8/h3-6H,2,7-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

InChIKey

KKHATONJJKAVHF-BTJKTKAUSA-N

Smiles

c1(ccc(cc1)Cl)OCC(OCC[N@@H+]1CCC[N@@](CC1)C)=O.C(=C/C(=O)[O-])\C(O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 480mg/kg (480mg/kg)   Acta Poloniae Pharmaceutica. For English translation, see APPFAR. Vol. 39, Pg. 361, 1982.