PubChem Substance
PubChem Compound
PubChem BioAssay
PubMed
|
Entrez
|
Structure
|
PubChem
|
Help
PubChem
» Substance Summary
2,4-Dichloro-3-oxoadipate -
Substance Summary
(SID
14709306
)
Table of Contents
Data Source
Synonyms
Properties
Descriptors
Substance Information
Exports
Data
Source
:
Depositor:
UM-BBD
External ID:
c0739
Depositor-Supplied Synonyms:
(Total: 2)
Sort:
Weight
Alphabetic
2,4-Dichloro-3-oxoadipate
c0739
Properties Computed from Structure:
Molecular Weight
226.99896 [g/mol]
Molecular Formula
C
6
H
4
Cl
2
O
5
-2
XLogP3-AA
1.8
H-Bond Donor
0
H-Bond Acceptor
5
Rotatable Bond Count
3
Tautomer Count
5
Exact Mass
225.943579
MonoIsotopic Mass
225.943579
Topological Polar Surface Area
97.3
Heavy Atom Count
13
Formal Charge
-2
Complexity
228
Isotope Atom Count
0
Defined Atom StereoCenter Count
0
Undefined Atom StereoCenter Count
2
Defined Bond StereoCenter Count
0
Undefined Bond StereoCenter Count
0
Covalently-Bonded Unit Count
1
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
ASN1
XML
SDF
Compound Displayed
Deposited
PubChem
2D
3D
2D
3D
Compound ID
9543110
Molecular Weight
226.99896 [g/mol]
Molecular Formula
C
6
H
4
Cl
2
O
5
-2
XLogP3-AA
1.8
H-Bond Donor
0
H-Bond Acceptor
5
Links
PubMed (2)
Chemical Structure Search
Write to Helpdesk
|
Disclaimer
|
Privacy statement
|
Accessibility