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CHEBI:82935 - 3-ethylphenyl sulfate

ChEBI IDCHEBI:82935
ChEBI Name3-ethylphenyl sulfate
Stars
DefinitionAn aryl sulfate that is ethylbenzene substituted by a sulfooxy group at position 3.
Last Modified15 September 2014
Submitternamrata
DownloadsMolfile
FormulaC8H10O4S
Net Charge0
Average Mass202.231
Monoisotopic Mass202.02998
SMILESCCc1cccc(OS(=O)(=O)O)c1
InChIInChI=1S/C8H10O4S/c1-2-7-4-3-5-8(6-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)
InChIKeyDMIBREBMNWKSQY-UHFFFAOYSA-N
Roles Classification
Biological Role:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
3-ethylphenyl sulfate (CHEBI:82935) has role human xenobiotic metabolite (CHEBI:76967)
3-ethylphenyl sulfate (CHEBI:82935) is a aryl sulfate (CHEBI:37919)
3-ethylphenyl sulfate (CHEBI:82935) is a benzenes (CHEBI:22712)
IUPAC Name 
3-ethylphenyl hydrogen sulfate
Synonym  Source
3-ethylphenol sulfateChEBI
Registry NumbersSources
Reaxys:9695900Reaxys
Citations