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DE 71

CAT: 0926-SEA14805-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-SEA14805-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
117148-05-7
Smiles
[H+].[H+].[H+].C (C (=O) [O-]) C (CC (=O) [O-]) (C (=O) [O-]) O
Molecular Formula
C6H8O7
Molecular Weight
192.12 g/mol
Controlled
No

Chemical Information

Reaction products of: Poly(vinyl acetate), Partially hydrolyzed, with (E)-2-(4-Formylstyryl)-3,4-dimethylthiazoliummethyl sulfate

A key intermediate in metabolism. It is an acid compound found in citrus fruits. The salts of citric acid (citrates) can be used as anticoagulants due to their calcium-chelating ability. Citric acid is one of the active ingredients in Phexxi, a non-hormonal contraceptive agent that was approved by the FDA on May 2020. It is also used in combination with magnesium oxide to form magnesium citrate, an osmotic laxative.

CAS Number117148-05-7
PubChem CID19782904
IUPAC Namehydron;2-hydroxypropane-1,2,3-tricarboxylate
Molecular FormulaC6H8O7
Molecular Weight192.12
Topological Polar Surface Area141
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity211
SMILES
[H+].[H+].[H+].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
InChI
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
KRKNYBCHXYNGOX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Reaction products of: Poly(vinyl acetate), Partially hydrolyzed, with (E)-2-(4-Formylstyryl)-3,4-dimethylthiazoliummethyl sulfate
CAS: 117148-05-7
CID: 19782904
Formula: C6H8O7
MW: 192.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight192.12
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass192.02700259
Monoisotopic Mass192.02700259
Topological Polar Surface Area141 Ų
Heavy Atom Count13
Formal Charge0
Complexity211
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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