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2,5-Dichloro-4-oxohex-2-enedioate - Substance Summary (SID 583224)


Data Source:   
Depositor: KEGG
External ID: C12835

Depositor-Supplied Synonyms: (Total: 2)
Sort:
2,5-Dichloro-4-oxohex-2-enedioate
C12835


Properties Computed from Structure:
Molecular Weight226.99896 [g/mol]
Molecular FormulaC6H4Cl2O5
XLogP3-AA1
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count3
Exact Mass225.943579
MonoIsotopic Mass225.943579
Topological Polar Surface Area91.7
Heavy Atom Count13
Formal Charge0
Complexity283
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: (E)-2,5-dichloro-4-oxohex-2-enedioic acid
Canonical SMILES: C(=C(C(=O)O)Cl)C(=O)C(C(=O)O)Cl
Isomeric SMILES: C(=C(\C(=O)O)/Cl)\C(=O)C(C(=O)O)Cl
InChI: InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,
13)/b2-1+
InChIKey: PLPVRWUZGSFJJB-OWOJBTEDSA-N


Substance Information:
SID 583224   
Deposit Date: 2005-06-24
Modify Date: 2008-09-10

CID 5282172   
Create Date: 2005-06-24

Related Substances:
Same: 3 Links
Same, Connectivity: 5 Links

Similar Substances: 27 Links


Depositor-Supplied Comments:
Is a reactant or product of enzyme EC 1.3.1.32
Is a reactant or product of enzyme EC 3.1.1.45
     
Compound Displayed

2D

3D
Compound ID5282172
Molecular Weight226.99896 [g/mol]
Molecular FormulaC6H4Cl2O5
XLogP3-AA1
H-Bond Donor2
H-Bond Acceptor5


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