Trichloroethyl β-D-Glucuronide

CAT: 0024-sc-213104Size: 2.5 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-213104Size:2.5 mg

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CAS Number

97-25-6

Chemical Information

Urochloralic acid

Trichloroethanol glucuronide is a glucosiduronic acid.

CAS Number	97-25-6
PubChem CID	3036914
IUPAC Name	(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylic acid
Molecular Formula	C8H11Cl3O7
Molecular Weight	325.5
XLogP	0
Topological Polar Surface Area	116
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	18
Formal Charge	0
Complexity	308

SMILES

C(C(Cl)(Cl)Cl)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O

InChI

InChI=1S/C8H11Cl3O7/c9-8(10,11)1-17-7-4(14)2(12)3(13)5(18-7)6(15)16/h2-5,7,12-14H,1H2,(H,15,16)/t2-,3-,4+,5-,7+/m0/s1

InChIKey

IQOASJJGUQMXDW-GHQVIJFQSA-N

Chemical Structure

2D Structure

CAS: 97-25-6

CID: 3036914

Formula: C8H11Cl3O7

MW: 325.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	325.5
XLogP3	0
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	323.957036
Monoisotopic Mass	323.957036
Topological Polar Surface Area	116 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	308
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-218000	D- (-) -Norgestrel β-D-Glucuronide
sc-212916	Scopoletin β-D-Glucuronide
sc-498152	Fluconazole β-D-Glucuronide
sc-207885	Metronidazole β-D-Glucuronide
sc-220375	Vildagliptin β-D-Glucuronide
sc-477573	Phenylephrine β-D-Glucuronide
sc-212765	Raltegravir β-D-Glucuronide
sc-475887	Xamoterol β-D-Glucuronide
sc-476879	Propyl β-D-Glucuronide
sc-221597A	Ethyl β-D-Glucuronide

Catalog	Name
294957-01	Trichloroethyl b-D-glucuronide
022149	Trichloroethyl β-D-Glucuronide discontinued
MBS6038222-01	Trichloroethyl beta-D-Glucuronide
468060-01	Trichloroethyl β-D-Glucuronide Potassium Salt
MT09870-01	Trichloroethyl b-D-glucuronide potassium salt
TRC-T774515-1MG	Trichloroethyl Beta-D-Glucuronide Potassium Salt
TRC-T774112-5MG	Trichloroethyl-13C2,d2 beta-D-Glucuronide Potassium Salt
MT16874-01	Trichloroethyl 2,3,4-tri-O-acetyl-b-D-glucopyranosiduronic acid methyl ester
018523	D- (-) -Norgestrel β-D-Glucuronide
TRC-O869260-1MG	Oxcarbazepine D-Glucuronide