7-(Sulfooxy)-2H-1-benzopyran-2-one
Basic information
- CAS
69526-88-1- Standard SMILES
O=c1ccc2ccc(OS(=O)(=O)O)cc2o1- InChIKey
LJOOSFYJELZGMR-UHFFFAOYSA-N- Molecular formula
- C9H6O6S
- Average molar mass
- 242.21 g/mol
- Monoisotopic mass
- 241.98850908
Overview
Umbelliferone sulfate is a member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a mouse metabolite, a human xenobiotic metabolite and a human urinary metabolite. It is a member of coumarins and an aryl sulfate. It is functionally related to an umbelliferone. It is a conjugate acid of an umbelliferone sulfate(1-).
Names & identifiers
- Preferred name
- 7-(Sulfooxy)-2H-1-benzopyran-2-one
- IUPAC
- (2-oxochromen-7-yl) hydrogen sulfate
- English name
- 2-OXO-2H-1-BENZOPYRAN-7-YL-SULFATE POTASSIUM SALT
- Molecular formula
- C9H6O6S
- Molecular weight
- 242.21
Names & synonyms
69526-88-17-Hydroxycoumarin sulfate esterRefChem:5452657-(Sulfooxy)-2H-1-benzopyran-2-one2H-1-Benzopyran-2-one, 7-(sulfooxy)-Umbelliferone sulfate(2-oxochromen-7-yl) hydrogen sulfate2-Oxo-2H-chromen-7-yl hydrogen sulfate2-oxo-2H-1-benzopyran-7-yl hydrogen sulfate7-(Sulfooxy)coumarin7-sulfooxycoumarinSCHEMBL561434
Show more names
7-HYDROXY COUMARIN SULFATEUmbelliferone Sulfate Potassium Salt7-Hydroxycoumarin sulfate ammonium salt7-HYDROXYCOUMARIN SULFATE POTASSIUM SALT7-HYDROXY COUMARIN-D5 SULFATE POTASSIUM SALT7-Sulfooxy-2H-1-benzopyran-2-one Potassium Salt
CHEMBL1555500DTXSID70989494CHEBI:133565PD053755
Database identifiers
- CAS
69526-88-1
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 98.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 406
Physicochemical properties
- Melting point
- 204 · 204-205 °C
- Density
- 1.692 · 1.692±0.06 g/cm3(Predicted)
- storage temp.
- -70 °C · -70°C
- solubility
- Methanol (Slightly, Heated, Sonicated), Water (Slightly, Heated)
- form
- Solid
- pka
- -4.56 · -4.56±0.18(Predicted)
- color
- white to off-white
- Water Solubility
- 2 O: · H2O: solublemethanol: soluble
- Stability
- Hygroscopic
- CAS DataBase Reference
- 69526 · 69526-88-1
- UNSPSC Code
- 12161501 · 12161501
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P301+P310
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- hs_code
- 2932209090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Hazard statements
- H302
- Precautionary statements
- P280-P301+P310
Chemistry & industry
Applications
UsesThe product can be used for the assay of coumarin metabolites.
Uses7-Hydroxy CouMarin Sulfate is found in hepatocyte, microsome, S9 fraction of human, dog, monkey, rat and mouse liver.
Additional notes
DefinitionChEBI: A member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a sulfo group.
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Compound notes
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