Structure Database (LMSD)

Common Name
2,5-Dichloro-4-oxohex-2-enedioate
Systematic Name
(E)-2,5-dichloro-4-oxo-hex-2-enedioic acid
Synonyms
  • AC1NQZLN
  • C12835
  • (E)-2,5-dichloro-4-oxohex-2-enedioic acid
LM ID
LMFA01090152
Formula
C6H4O5Cl2
Exact Mass
Calculate m/z
225.943581
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Halogenated fatty acids [FA0109]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
PLPVRWUZGSFJJB-OWOJBTEDSA-N
InChi (Click to copy)
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+
SMILES (Click to copy)
ClC(C(=O)O)C(/C=C(\C(=O)O)/Cl)=O

Other Databases

KEGG ID
C12835
HMDB ID
HMDB0060363
CHEBI ID
177587
PubChem CID
5282172

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 176.17
Topological Polar Surface Area 91.67
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 0.74
Molar Refractivity 44.37

Admin

Created at
-
Updated at
14th Dec 2023