3CG
Summary
| Name: | (2Z)-3-{3-[dihydroxy(oxido)-lambda~5~-stibanyl]phenyl}prop-2-enoic acid |
| Formula: | C9 H9 O5 Sb |
| Formal charge: | 0 |
| Formula weight: | 318.925 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2Z)-3-{3-[dihydroxy(oxido)-lambda~5~-stibanyl]phenyl}prop-2-enoic acid |
| OpenEye OEToolkits | 1.9.2 | 3-(3-stibonophenyl)prop-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)\C=C/c1cc(ccc1)[Sb](=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H7O2.2H2O.O.Sb/c10-9(11)7-6-8-4-2-1-3-5-8;;;;/h1-2,4-7H,(H,10,11);2*1H2;;/q;;;;+2/p-2/b7-6-;;;; |
| InChIKey | InChI | 1.03 | ZTQRMGDLUGQTTF-VSJPESBJSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)\C=C/c1cccc(c1)[Sb](O)(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)C=Cc1cccc(c1)[Sb](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)[Sb](=O)(O)O)C=CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)[Sb](=O)(O)O)C=CC(=O)O |
