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Substance Name: 4,4'-Methylenebis(2-chloroaniline)-N-glucuronide
RN: 102411-06-3
InChIKey: WAHSIPRGCUJVRE-IECFSIQFSA-N

Note

  • Major urinary metabolite of 4,4'-methylenebis(2-chloroaniline) in man.

Molecular Formula

  • C19-H20-Cl2-N2-O6

Molecular Weight

  • 443.281
 
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Names and Synonyms

Name of Substance

  • 4,4'-Methylenebis(2-chloroaniline)-N-glucuronide

Synonym

  • Mboca-glucuronide

Systematic Name

  • beta-D-Glucopyranuronic acid, 1-((4-((4-amino-3-chlorophenyl)methyl)-2-chlorophenyl)amino)-1-deoxy-

Registry Numbers

CAS Registry Number

  • 102411-06-3

System Generated Number

  • 0102411063

Structure Descriptors

InChI

1S/C19H20Cl2N2O6/c20-10-6-8(1-3-12(10)22)5-9-2-4-13(11(21)7-9)23-18-16(26)14(24)15(25)17(29-18)19(27)28/h1-4,6-7,14-18,23-26H,5,22H2,(H,27,28)/t14-,15-,16+,17-,18+/m0/s1

InChIKey

WAHSIPRGCUJVRE-IECFSIQFSA-N

Smiles

C(=O)(O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Nc1ccc(cc1Cl)Cc1cc(c(cc1)N)Cl)O)O)O