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Phloroglucinol-13C6

CAT: 0804-HY-W777964Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W777964Size:1 mg
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Description
Phloroglucinol-13C6 is 13C labeled Phloroglucinol[1].
CAS Number
1329497-24-6
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/phloroglucinol-13c6.html
Smiles
O[13C]1=[13CH][13C](O)=[13CH][13C](O)=[13CH]1
Molecular Formula
13C6H6O3
Molecular Weight
132.07
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Phloroglucinol-13C6
CAS Number1329497-24-6
PubChem CID71751649
IUPAC Name(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3,5-triol
Molecular FormulaC6H6O3
Molecular Weight132.066
XLogP0.2
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity63
SMILES
[13CH]1=[13C]([13CH]=[13C]([13CH]=[13C]1O)O)O
InChI
InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey
QCDYQQDYXPDABM-IDEBNGHGSA-N
Chemical Structure
2D Structure
2D structure of Phloroglucinol-13C6
CAS: 1329497-24-6
CID: 71751649
Formula: C6H6O3
MW: 132.066
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight132.066
XLogP30.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass132.05182306
Monoisotopic Mass132.05182306
Topological Polar Surface Area60.7 Ų
Heavy Atom Count9
Formal Charge0
Complexity63.3
Isotope Atom Count6
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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