2.0 2012-05-31 14:25:22 -0600 2015-06-03 17:19:13 -0600 ECMDB20060 M2MDB000909 2,5-Dichloro-4-oxohex-2-enedioate 2,5-dichloro-4-oxohex-2-enedioate is a member of the chemical class known as Medium-chain Keto Acids and Derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. 2,5-Dichloro-4-oxohex-2-enedioic acid C6H4Cl2O5 226.999 225.943578652 (2E)-2,5-dichloro-4-oxohex-2-enedioic acid C6H4cl2O5 [H]\C(=C(/Cl)C(O)=O)C(=O)C(Cl)C(O)=O 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+ PLPVRWUZGSFJJB-OWOJBTEDSA-N Outer membrane Inner membrane logp 1.05 ALOGPS logs -2.58 ALOGPS solubility 6.02e-01 g/l ALOGPS logp 1.21 ChemAxon pka_strongest_acidic 1.91 ChemAxon pka_strongest_basic -8.4 ChemAxon iupac (2E)-2,5-dichloro-4-oxohex-2-enedioic acid ChemAxon average_mass 226.999 ChemAxon mono_mass 225.943578652 ChemAxon smiles [H]\C(=C(/Cl)C(O)=O)C(=O)C(Cl)C(O)=O ChemAxon formula C6H4Cl2O5 ChemAxon 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+ ChemAxon inchikey PLPVRWUZGSFJJB-OWOJBTEDSA-N ChemAxon polar_surface_area 91.67 ChemAxon refractivity 43.68 ChemAxon polarizability 17.38 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon gamma-Hexachlorocyclohexane degradation ec00361 Microbial metabolism in diverse environments ec01120 Specdb::CMs 33572 Specdb::CMs 48155 Specdb::CMs 134645 Specdb::CMs 142379 Specdb::NmrOneD 251988 Specdb::NmrOneD 251989 Specdb::NmrOneD 251990 Specdb::NmrOneD 251991 Specdb::NmrOneD 251992 Specdb::NmrOneD 251993 Specdb::NmrOneD 251994 Specdb::NmrOneD 251995 Specdb::NmrOneD 251996 Specdb::NmrOneD 251997 Specdb::NmrOneD 251998 Specdb::NmrOneD 251999 Specdb::NmrOneD 252000 Specdb::NmrOneD 252001 Specdb::NmrOneD 252002 Specdb::NmrOneD 252003 Specdb::NmrOneD 252004 Specdb::NmrOneD 252005 Specdb::NmrOneD 252006 Specdb::NmrOneD 252007 Specdb::MsMs 28763 Specdb::MsMs 28764 Specdb::MsMs 28765 Specdb::MsMs 35321 Specdb::MsMs 35322 Specdb::MsMs 35323 5282172 4445367 C12835 19373 Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. 22080510 Putative carboxymethylenebutenolidase P56262 DLHH_ECOLI ysgA http://ecmdb.ca/proteins/P56262.xml 2,5-Dichloro-carboxymethylenebut-2-en-4-olide + Water <> 2,5-Dichloro-4-oxohex-2-enedioate R06835