E9S
Summary
| Name: | (2Z)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid |
| Formula: | C10 H7 Br O5 |
| Formal charge: | 0 |
| Formula weight: | 287.064 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2Z)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid |
| OpenEye OEToolkits | 2.0.6 | 4-(2-bromanyl-3-oxidanyl-phenyl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1ccc(c(c1C([C@H]=C(C(O)=O)O)=O)Br)O |
| InChI | InChI | 1.03 | InChI=1S/C10H7BrO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-4,12,14H,(H,15,16)/b8-4- |
| InChIKey | InChI | 1.03 | SWAMTZRFTRZXLW-YWEYNIOJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)\C(O)=C\C(=O)c1cccc(O)c1Br |
| SMILES | CACTVS | 3.385 | OC(=O)C(O)=CC(=O)c1cccc(O)c1Br |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(c(c1)O)Br)C(=O)C=C(C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(c(c1)O)Br)C(=O)C=C(C(=O)O)O |
