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2,4-Dichloro-3-oxoadipate - Substance Summary (SID 14709306)


Data Source:   
Depositor: UM-BBD
External ID: c0739

Depositor-Supplied Synonyms: (Total: 2)
Sort:
2,4-Dichloro-3-oxoadipate
c0739


Properties Computed from Structure:
Molecular Weight226.99896 [g/mol]
Molecular FormulaC6H4Cl2O5-2
XLogP3-AA1.8
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count3
Tautomer Count5
Exact Mass225.943579
MonoIsotopic Mass225.943579
Topological Polar Surface Area97.3
Heavy Atom Count13
Formal Charge-2
Complexity228
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count2
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 2,4-dichloro-3-oxohexanedioate
Canonical SMILES: C(C(C(=O)C(C(=O)[O-])Cl)Cl)C(=O)[O-]
InChI: InChI=1S/C6H6Cl2O5/c7-2(1-3(9)10)5(11)4(8)6(12)13/h2,4H,1H2,(H,9,10)(H,
12,13)/p-2
InChIKey: PWUASGXACKVWSY-UHFFFAOYSA-L


Substance Information:
SID 14709306   
Deposit Date: 2006-08-02
Modify Date: 2006-08-02

CID 9543110   
Create Date: 2006-08-02
Parent CID 9543111

Related Substances:
Same: 3 Links

Similar Substances: 10 Links

     
Compound Displayed

2D

3D
Compound ID9543110
Molecular Weight226.99896 [g/mol]
Molecular FormulaC6H4Cl2O5-2
XLogP3-AA1.8
H-Bond Donor0
H-Bond Acceptor5


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