2.0 2012-05-31 14:28:58 -0600 2015-09-17 16:24:19 -0600 ECMDB20128 M2MDB000976 Cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide Cis-2-chloro-4-carboxymethylenebut-2-en-1,4-olide is a member of the chemical class known as Aryl Chlorides. These are organic compounds containing the acyl chloride functional group. (2E)-[4-chloro-5-oxofuran-2(5H)-ylidene]acetate (2E)-[4-chloro-5-oxofuran-2(5H)-ylidene]acetic acid (4-chloro-5-oxofuran-2(5H)-ylidene)acetate (4-chloro-5-oxofuran-2(5H)-ylidene)acetic acid 2-Chloro-4-carboxymethylenebut-2-en-1,4-olide Cis-2-chloro-4-carboxymethylenebut-2-en-1,4-olide Cis-2-Chlorodienelactone C6H3ClO4 174.539 173.971986291 2-[(2E)-4-chloro-5-oxo-2,5-dihydrofuran-2-ylidene]acetic acid cis-2-chlorodienelactone 115793-61-8 OC(=O)C=C1OC(=O)C(Cl)=C1 InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9) ADSGHWJRPOXXTD-UHFFFAOYSA-N Outer membrane Inner membrane logp 1.05 ALOGPS logs -1.48 ALOGPS solubility 5.77e+00 g/l ALOGPS logp 0.57 ChemAxon pka_strongest_acidic 2.68 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac 2-[(2E)-4-chloro-5-oxo-2,5-dihydrofuran-2-ylidene]acetic acid ChemAxon average_mass 174.539 ChemAxon mono_mass 173.971986291 ChemAxon smiles OC(=O)C=C1OC(=O)C(Cl)=C1 ChemAxon formula C6H3ClO4 ChemAxon inchi InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9) ChemAxon inchikey ADSGHWJRPOXXTD-UHFFFAOYSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 38.12 ChemAxon polarizability 14.13 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 1314217 Specdb::MsMs 1314218 Specdb::MsMs 1314219 Specdb::MsMs 1428703 Specdb::MsMs 1428704 Specdb::MsMs 1428705 5280718 4444302 C04706 16211 CIS-2-CHLORO-4-CARBOXYMETHYLENEBUT-2-EN- 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 Cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide + Water <> 2-Chloromaleylacetate R05511