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CHEBI:68505 - pyrocatechol sulfate

ChEBI IDCHEBI:68505
ChEBI Namepyrocatechol sulfate
Stars
DefinitionAn aryl sulfate that is catechol with one of the two hydroxy groups substituted by a sulfo group.
Last Modified18 August 2016
Submittermwilliams
DownloadsMolfile
FormulaC6H6O5S
Net Charge0
Average Mass190.176
Monoisotopic Mass189.99359
SMILESO=S(=O)(O)Oc1ccccc1O
InChIInChI=1S/C6H6O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4,7H,(H,8,9,10)
InChIKeyMZPWKJZDOCIALD-UHFFFAOYSA-N
Roles Classification
Biological Role:
xenobiotic  A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
ChEBI Ontology
Outgoing Relation(s)
pyrocatechol sulfate (CHEBI:68505) has functional parent catechol (CHEBI:18135)
pyrocatechol sulfate (CHEBI:68505) has role xenobiotic (CHEBI:35703)
pyrocatechol sulfate (CHEBI:68505) is a aryl sulfate (CHEBI:37919)
pyrocatechol sulfate (CHEBI:68505) is a phenols (CHEBI:33853)
pyrocatechol sulfate (CHEBI:68505) is conjugate acid of pyrocatechol sulfate(1−) (CHEBI:133072)
Incoming Relation(s)
pyrocatechol sulfate(1−) (CHEBI:133072) is conjugate base of pyrocatechol sulfate (CHEBI:68505)
IUPAC Name 
2-hydroxyphenyl hydrogen sulfate
Synonyms  Source
1,2-Benzenediol mono(hydrogen sulfate)ChemIDplus
1,2-Benzenediol mono(hydrogen sulphate)HMDB
catechol sulfateHMDB
catechol monosulfateHMDB
pyrocatechol monosulfateHMDB
(2-hydroxyphenyl)oxidanesulfonic acidHMDB
Manual XrefsDatabases
HMDB0059724HMDB
Registry NumbersSources
Reaxys:1960529Reaxys
CAS:4918-96-1ChemIDplus
Citations