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O-Cresol sulfate

CAT: 0804-HY-156199Size: 1 EachDry Ice: NoHazardous: No
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Description
O-Cresol sulfate is a biomarker related to CAR T cell-independent and dependent metabolic and inflammatory. o-Cresol sulfate can be used to predict patient response[1].
CAS Number
3233-56-5
UNSPSC
12352005
Target
Endogenous Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Cancer; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/o-cresol-sulfate.html
Smiles
O=S(O)(OC1=C(C)C=CC=C1)=O
Molecular Formula
C7H8O4S
Molecular Weight
188.20
References & Citations
[1]Neetu Gupta, et al. Metabolic and inflammatory markers for car-t cell therapy. WO2023004055A1. 2022
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

o-Cresol sulfate

O-cresol hydrogen sulfate is an aryl sulfate that is o-cresol in which the phenolic hydrogen has been replaced by a sulfo group. It is functionally related to an o-cresol. It is a conjugate acid of an o-cresol sulfate.

CAS Number3233-56-5
PubChem CID11615528
IUPAC Name(2-methylphenyl) hydrogen sulfate
Molecular FormulaC7H8O4S
Molecular Weight188.20
XLogP1.8
Topological Polar Surface Area72
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity228
SMILES
CC1=CC=CC=C1OS(=O)(=O)O
InChI
InChI=1S/C7H8O4S/c1-6-4-2-3-5-7(6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)
InChIKey
CYGSXDXRHXMAOV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of o-Cresol sulfate
CAS: 3233-56-5
CID: 11615528
Formula: C7H8O4S
MW: 188.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight188.20
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass188.01432991
Monoisotopic Mass188.01432991
Topological Polar Surface Area72 Ų
Heavy Atom Count12
Formal Charge0
Complexity228
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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