IOS

3-SULFOOXY-1H-INDOLE

Created: 2005-07-26
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count21
Chiral Atom Count0
Bond Count22
Aromatic Bond Count10
2D diagram of IOS
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Chemical Component Summary

Name3-SULFOOXY-1H-INDOLE
Systematic Name (OpenEye OEToolkits)1H-indol-3-yl hydrogen sulfate
FormulaC8 H7 N O4 S
Molecular Weight213.21
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=S(=O)(O)Oc2c1ccccc1nc2
SMILESCACTVS3.341O[S](=O)(=O)Oc1c[nH]c2ccccc12
SMILESOpenEye OEToolkits1.5.0c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
Canonical SMILESCACTVS3.341 O[S](=O)(=O)Oc1c[nH]c2ccccc12
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
InChIInChI1.03 InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
InChIKeyInChI1.03 BXFFHSIDQOFMLE-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB07992 
NameIndoxyl sulfate
Groups experimental
Synonyms
  • Indol-3-yl hydrogen sulfate
  • 3-indolyl hydrogen sulfate
  • Indol-3-yl sulfate
  • Indoxylsulfuric acid
  • 3-Indoxyl sulfate
Categories
  • Heterocyclic Compounds, Fused-Ring
  • Indoles
CAS number487-94-5

Drug Targets

NameTarget SequencePharmacological ActionActions
Serum albuminMKWVTFISLLFLFSSAYSRGVFRRDAHKSEVAHRFKDLGEENFKALVLIA...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 10258
ChEMBL CHEMBL1233636
ChEBI CHEBI:43355