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Ethaselen

CAT: 0127-BUP09499-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09499-01Size:5 mg
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CAS Number
217798-39-5
Synonyms
BBSKE
Purity
=95%
Smiles
O=C1C=2C=CC=CC2[Se]N1CCN3[Se]C=4C=CC=CC4C3=O

Chemical Information

Ethaselen

Ethaselen is under investigation in clinical trial NCT02166242 (Ethaselen for the Treatment of Thioredoxin Reductase High Expression Advanced Non-small Cell Lung Cancers).

CAS Number217798-39-5
PubChem CID10387485
IUPAC Name2-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl]-1,2-benzoselenazol-3-one
Molecular FormulaC16H12N2O2Se2
Molecular Weight422.2
Topological Polar Surface Area40.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity431
SMILES
C1=CC=C2C(=C1)C(=O)N([Se]2)CCN3C(=O)C4=CC=CC=C4[Se]3
InChI
InChI=1S/C16H12N2O2Se2/c19-15-11-5-1-3-7-13(11)21-17(15)9-10-18-16(20)12-6-2-4-8-14(12)22-18/h1-8H,9-10H2
InChIKey
SFFSGPCYJCMDJM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethaselen
CAS: 217798-39-5
CID: 10387485
Formula: C16H12N2O2Se2
MW: 422.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass423.92292
Monoisotopic Mass423.92292
Topological Polar Surface Area40.6 Ų
Heavy Atom Count22
Formal Charge0
Complexity431
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T39664-01Ethaselen

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