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Ethyl glucuronide

CAT: 0127-BUP01629-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP01629-03Size:10 mg
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CAS Number
17685-04-0
Synonyms
Ethyl-ß-D-glucuronide
Purity
=98%
Smiles
C(O)(=O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OCC)O1

Chemical Information

Ethyl beta-D-glucuronide

Ethyl glucuronide is a beta-D-glucosiduronic acid that is the ethyl derivative of beta-D-glucuronic acid. It has a role as a human urinary metabolite.

CAS Number17685-04-0
PubChem CID18392195
IUPAC Name(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC8H14O7
Molecular Weight222.19
XLogP-1.4
Topological Polar Surface Area116
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count15
Formal Charge0
Complexity231
SMILES
CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI
InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1
InChIKey
IWJBVMJWSPZNJH-UQGZVRACSA-N
Chemical Structure
2D Structure
2D structure of Ethyl beta-D-glucuronide
CAS: 17685-04-0
CID: 18392195
Formula: C8H14O7
MW: 222.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight222.19
XLogP3-1.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass222.07395278
Monoisotopic Mass222.07395278
Topological Polar Surface Area116 Ų
Heavy Atom Count15
Formal Charge0
Complexity231
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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