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CHEBI:167305 - bisphenol A sulfate

ChEBI IDCHEBI:167305
ChEBI Namebisphenol A sulfate
Stars
DefinitionAn aryl sulfate that is bisphenol A in which of the hydroxy groups is substituted by a sulfooxy group. It is a metabolite of bisphenol A that is excreted in human urine.
Last Modified22 January 2021
SubmitterAdnan
DownloadsMolfile
FormulaC15H16O5S
Net Charge0
Average Mass308.355
Monoisotopic Mass308.07184
SMILESCC(C)(c1ccc(O)cc1)c1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C15H16O5S/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(10-6-12)20-21(17,18)19/h3-10,16H,1-2H3,(H,17,18,19)
InChIKeyDOJJVTGTRZSDLJ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) DOI (10.5772/48041)
Roles Classification
Biological Roles:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
bisphenol A sulfate (CHEBI:167305) has functional parent bisphenol A (CHEBI:33216)
bisphenol A sulfate (CHEBI:167305) has role human urinary metabolite (CHEBI:84087)
bisphenol A sulfate (CHEBI:167305) has role human xenobiotic metabolite (CHEBI:76967)
bisphenol A sulfate (CHEBI:167305) is a aryl sulfate (CHEBI:37919)
bisphenol A sulfate (CHEBI:167305) is a phenols (CHEBI:33853)
bisphenol A sulfate (CHEBI:167305) is conjugate acid of bisphenol A sulfate(1−) (CHEBI:167171)
Incoming Relation(s)
bisphenol A sulfate(1−) (CHEBI:167171) is conjugate base of bisphenol A sulfate (CHEBI:167305)
IUPAC Name 
4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl hydrogen sulfate
Synonyms  Source
{4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl}oxidanesulfonic acidIUPAC
bisphenol A hydrogen sulfateChEBI
bisphenol A monosulfateChEBI
bispenol A sulphateChEBI
Citations