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Methyl 2,4,6-trihydroxybenzoate

CAT: 0804-HY-W144096-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W144096-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Methyl 2,4,6-trihydroxybenzoate is a metabolite of 2,4,6-trihydroxybenzoate and exhibits properties as an antioxidant, lipid lowering and anticancer activities[1].
CAS Number
3147-39-5
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Drug Metabolite
Type
Natural Products
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Cancer; Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/methyl-2-4-6-trihydroxybenzoate.html
Purity
98.27
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
COC(=O)C1=C(C=C(C=C1O)O)O
Molecular Formula
C8H8O5
Molecular Weight
184.15
Precautions
H302, H315, H319, H335
References & Citations
[1]Ishita Chatterjee, et al. Vitamin D receptor promotes healthy microbial metabolites and microbiome. Sci Rep. 2020 Apr 30;10 (1) :7340.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Methyl 2,4,6-trihydroxybenzoate

Methyl 2,4,6-trihydroxybenzoate is a hydroxybenzoic acid.

CAS Number3147-39-5
PubChem CID76600
IUPAC Namemethyl 2,4,6-trihydroxybenzoate
Molecular FormulaC8H8O5
Molecular Weight184.15
XLogP1.3
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity181
SMILES
COC(=O)C1=C(C=C(C=C1O)O)O
InChI
InChI=1S/C8H8O5/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3,9-11H,1H3
InChIKey
AQDIJIAUYXOCGX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 2,4,6-trihydroxybenzoate
CAS: 3147-39-5
CID: 76600
Formula: C8H8O5
MW: 184.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight184.15
XLogP31.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass184.03717335
Monoisotopic Mass184.03717335
Topological Polar Surface Area87 Ų
Heavy Atom Count13
Formal Charge0
Complexity181
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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