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Substance Name: 2-Pyrrolidinone, 1-(3,4-dihydro-3-hydroxy-2,2-dimethyl-6-(phenylsulfonyl)-2H-1-benzopyran-4-yl)-, trans-
RN: 128148-93-6
InChIKey: LKAQWOWWTKFLNX-VQTJNVASSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H23-N-O5-S

Molecular Weight

  • 401.4807
 
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Names and Synonyms

  • 2-Pyrrolidinone, 1-(3,4-dihydro-3-hydroxy-2,2-dimethyl-6-(phenylsulfonyl)-2H-1-benzopyran-4-yl)-, trans-

Registry Numbers

CAS Registry Number

  • 128148-93-6

System Generated Number

  • 0128148936

Structure Descriptors

InChI

1S/C21H23NO5S/c1-21(2)20(24)19(22-12-6-9-18(22)23)16-13-15(10-11-17(16)27-21)28(25,26)14-7-4-3-5-8-14/h3-5,7-8,10-11,13,19-20,24H,6,9,12H2,1-2H3/t19-,20+/m0/s1

InChIKey

LKAQWOWWTKFLNX-VQTJNVASSA-N

Smiles

CC1([C@@H]([C@H](c2cc(ccc2O1)S(=O)(=O)c3ccccc3)N4CCCC4=O)O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 103mg/kg (103mg/kg)   United States Patent Document. Vol. #5317029,
mouse LD50 oral 470mg/kg (470mg/kg)   United States Patent Document. Vol. #5317029,
rat LD50 intravenous 128gm/kg (128000mg/kg)   United States Patent Document. Vol. #5317029,
rat LD50 oral 2gm/kg (2000mg/kg)   United States Patent Document. Vol. #5317029,