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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Nsc-245298, Nsc245298

Molecular Formula

C₆H₈O₄Zn+₂

Molecular Weight

209.5 g/mol

InChI Key

PZCCXPJZQMLWGM-BJILWQEISA-N

1 2D Structure

Monoethyl Fumarate Zinc Salt

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

zinc;(E)-4-ethoxy-4-oxobut-2-enoic acid

2.1.2 InChI

InChI=1S/C6H8O4.Zn/c1-2-10-6(9)4-3-5(7)8;/h3-4H,2H2,1H3,(H,7,8);/q;+2/b4-3+;

2.1.3 InChI Key

PZCCXPJZQMLWGM-BJILWQEISA-N

2.1.4 Canonical SMILES

CCOC(=O)C=CC(=O)O.[Zn+2]

2.1.5 Isomeric SMILES

CCOC(=O)/C=C/C(=O)O.[Zn+2]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Nsc-245298

2. Nsc245298

2.3 Create Date

2011-12-19

3 Chemical and Physical Properties

Molecular Formula	C₆H₈O₄Zn+₂
Molecular Weight	209.5 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	207.971401 g/mol
Monoisotopic Mass	207.971401 g/mol
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	11
Formal Charge	2
Complexity	159
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2