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Pentachlorophenylmercapturic acid

CAT: 0013-GTR19222982-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19222982-03Size:25 mg
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Description
Pentachlorophenylmercapturic acid is a metabolite of pentachlorobenzene, used as a biomarker in toxicology research. It is applied in both in vivo and in vitro studies to investigate the metabolic pathways and detoxification mechanisms of chlorinated aromatic compounds.
CAS Number
68593-98-6
Smiles
S (C[C@H] (NC (C) =O) C (O) =O) C1=C (Cl) C (Cl) =C (Cl) C (Cl) =C1Cl
Molecular Formula
C11H8Cl5NO3S
Molecular Weight
411.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Pentachlorophenylmercapturic acid

RN given refers to (L)-isomer

CAS Number68593-98-6
PubChem CID129620
IUPAC Name(2R)-2-acetamido-3-(2,3,4,5,6-pentachlorophenyl)sulfanylpropanoic acid
Molecular FormulaC11H8Cl5NO3S
Molecular Weight411.5
XLogP4.5
Topological Polar Surface Area91.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count21
Formal Charge0
Complexity386
SMILES
CC(=O)N[C@@H](CSC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C11H8Cl5NO3S/c1-3(18)17-4(11(19)20)2-21-10-8(15)6(13)5(12)7(14)9(10)16/h4H,2H2,1H3,(H,17,18)(H,19,20)/t4-/m0/s1
InChIKey
CXDOSRKBOPYXSZ-BYPYZUCNSA-N
Chemical Structure
2D Structure
2D structure of Pentachlorophenylmercapturic acid
CAS: 68593-98-6
CID: 129620
Formula: C11H8Cl5NO3S
MW: 411.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight411.5
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass410.863803
Monoisotopic Mass408.866753
Topological Polar Surface Area91.7 Ų
Heavy Atom Count21
Formal Charge0
Complexity386
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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