Catalog Number:
AG000Z6S
Chemical Name:
5-Bromo-4-chloro-3-indolyl-beta-d-glucuronide sodium salt
CAS Number:
129541-41-9
Molecular Formula:
C14H12BrClNNaO7
Molecular Weight:
444.5944
MDL Number:
MFCD01861962
IUPAC Name:
sodium;(2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate
InChI:
InChI=1S/C14H13BrClNO7.Na/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22;/h1-3,9-12,14,17-20H,(H,21,22);/q;+1/p-1/t9-,10-,11+,12-,14+;/m0./s1
InChI Key:
IBLSVGDGSKUDCT-CYRSAHDMSA-M
SMILES:
[O-]C(=O)[C@H]1O[C@@H](Oc2c[nH]c3c2c(Cl)c(cc3)Br)[C@@H]([C@H]([C@@H]1O)O)O.[Na+]
EC Number:
603-339-8
