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425408-51-1 molecular structure
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[2-hydroxy-4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid

ChemBase ID: 171426
Molecular Formular: C8H10O6S
Molecular Mass: 234.2264
Monoisotopic Mass: 234.01980904
SMILES and InChIs

SMILES:
c1c(c(cc(c1)CCO)O)OS(=O)(=O)O
Canonical SMILES:
OCCc1ccc(c(c1)O)OS(=O)(=O)O
InChI:
InChI=1S/C8H10O6S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13)
InChIKey:
VNPXBLBTQUFCHO-UHFFFAOYSA-N

Cite this record

CBID:171426 http://www.chembase.cn/molecule-171426.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-hydroxy-4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid
IUPAC Traditional name
[2-hydroxy-4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid
Synonyms
4-(2-Hydroxyethyl)-1,2-benzenediol 1-(Hydrogen Sulfate)
Hydroxy Tyrosol 4-Sulfate
CAS Number
425408-51-1
PubChem SID
164227336
PubChem CID
71749405

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H977015 external link Add to cart
PubChem 71749405 external link
Data Source Data ID Price
TRC
H977015 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749405 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.1855462  H Acceptors
H Donor LogD (pH = 5.5) -1.3142916 
LogD (pH = 7.4) -1.3149344  Log P -0.91025245 
Molar Refractivity 51.5825 cm3 Polarizability 20.655373 Å3
Polar Surface Area 104.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H977015 external link
Hydroxy Tyrosol 4-Sulphate is a metabolite of Hydroxy Tyrosol (H977000).

REFERENCES

REFERENCES

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  • • Owen, R., et al.: Eur. J. Cancer., 36, 1235 (2000)
  • • Bakalbassis, E., et al.: Lipids, 36, 181 (2000)
  • • Nenadis, N., et al.: J. Agric. Food Chem., 51, 1874 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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