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Substance Name: Methanone, (4-chlorophenyl)(3-(beta-D-xylopyranosyloxy)phenyl)-, hemihydrate
RN: 83366-20-5
InChIKey: CXEWIMMTRJSFFQ-SPUZQDLCSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C18-H17-Cl-O6.1/2H2-O

Molecular Weight

  • 364.7793
 
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Names and Synonyms

Synonym

  • (4-Chlorophenyl)(3-(beta-D-xylopyranosyloxy)phenyl)methanone hemihydrate

Systematic Name

  • Methanone, (4-chlorophenyl)(3-(beta-D-xylopyranosyloxy)phenyl)-, hemihydrate

Registry Numbers

CAS Registry Number

  • 83366-20-5

System Generated Number

  • 0083366205

Molecular Formulas

Molecular Formula

  • C18-H17-Cl-O6.1/2H2-O

Molecular Formula Fragments

  • C18-H17-Cl-O6
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C18H17ClO6/c19-12-6-4-10(5-7-12)15(21)11-2-1-3-13(8-11)25-18-17(23)16(22)14(20)9-24-18/h1-8,14,16-18,20,22-23H,9H2/t14-,16+,17-,18+/m1/s1

InChIKey

CXEWIMMTRJSFFQ-SPUZQDLCSA-N

Smiles

c1cc(cc(c1)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)C(=O)c3ccc(cc3)Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 220mg/kg (220mg/kg)   Journal of Medicinal Chemistry. Vol. 36, Pg. 898, 1993.