2.0 2012-05-31 14:25:25 -0600 2015-09-17 16:24:17 -0600 ECMDB20061 M2MDB000910 2,5-Dichloro-carboxymethylenebut-2-en-4-olide 2,5-dichloro-carboxymethylenebut-2-en-4-olide belongs to the class of Aryl Chlorides. These are organic compounds containing the acyl chloride functional group. (inferred from compound structure) (2E)-2-chloro-2-(4-chloro-5-Oxofuran-2-ylidene)acetate (2E)-2-chloro-2-(4-chloro-5-oxofuran-2-ylidene)acetic acid (2E)-chloro(4-chloro-5-oxo-2(5H)-Furanylidene)acetate (2E)-Chloro(4-chloro-5-oxo-2(5H)-furanylidene)acetic acid C6H2Cl2O4 208.984 207.933013966 2-chloro-2-[(2E)-4-chloro-5-oxo-2,5-dihydrofuran-2-ylidene]acetic acid C6H2cl2O4 OC(=O)C(Cl)=C1OC(=O)C(Cl)=C1 InChI=1S/C6H2Cl2O4/c7-2-1-3(12-6(2)11)4(8)5(9)10/h1H,(H,9,10) XJQKWSUIZRECMR-UHFFFAOYSA-N Outer membrane Inner membrane logp 1.65 ALOGPS logs -2.43 ALOGPS solubility 7.84e-01 g/l ALOGPS logp 0.96 ChemAxon pka_strongest_acidic 2.02 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac 2-chloro-2-[(2E)-4-chloro-5-oxo-2,5-dihydrofuran-2-ylidene]acetic acid ChemAxon average_mass 208.984 ChemAxon mono_mass 207.933013966 ChemAxon smiles OC(=O)C(Cl)=C1OC(=O)C(Cl)=C1 ChemAxon formula C6H2Cl2O4 ChemAxon inchi InChI=1S/C6H2Cl2O4/c7-2-1-3(12-6(2)11)4(8)5(9)10/h1H,(H,9,10) ChemAxon inchikey XJQKWSUIZRECMR-UHFFFAOYSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 42.91 ChemAxon polarizability 16.12 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon gamma-Hexachlorocyclohexane degradation ec00361 Microbial metabolism in diverse environments ec01120 Specdb::MsMs 1276696 Specdb::MsMs 1276697 Specdb::MsMs 1276698 Specdb::MsMs 1391623 Specdb::MsMs 1391624 Specdb::MsMs 1391625 11954007 10128302 C12834 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