D1Y
Summary
| Name: | (2Z)-4-(2-chloro-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid |
| Formula: | C10 H7 Cl O5 |
| Formal charge: | 0 |
| Formula weight: | 242.613 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2Z)-4-(2-chloro-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid |
| OpenEye OEToolkits | 2.0.6 | 4-(2-chloranyl-4-oxidanyl-phenyl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc(O)cc(c1C([C@H]=C(C(O)=O)O)=O)Cl |
| InChI | InChI | 1.03 | InChI=1S/C10H7ClO5/c11-7-3-5(12)1-2-6(7)8(13)4-9(14)10(15)16/h1-4,12,14H,(H,15,16)/b9-4- |
| InChIKey | InChI | 1.03 | QDJYOKDLEHRLRV-WTKPLQERSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(c(Cl)c1)C(=O)/C=C(O)/C(O)=O |
| SMILES | CACTVS | 3.385 | Oc1ccc(c(Cl)c1)C(=O)C=C(O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1O)Cl)C(=O)C=C(C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1O)Cl)C(=O)C=C(C(=O)O)O |
