TWB
Summary
| Name: | [(6,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid |
| Formula: | C12 H13 O5 P |
| Formal charge: | 0 |
| Formula weight: | 268.202 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(6,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid |
| OpenEye OEToolkits | 2.0.6 | (6,7-dimethyl-2-oxidanylidene-chromen-4-yl)methylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc1c(cc2c(c1)OC(C=C2CP(O)(O)=O)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C12H13O5P/c1-7-3-10-9(6-18(14,15)16)5-12(13)17-11(10)4-8(7)2/h3-5H,6H2,1-2H3,(H2,14,15,16) |
| InChIKey | InChI | 1.03 | XVHQGEOFAUWESF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc2OC(=O)C=C(C[P](O)(O)=O)c2cc1C |
| SMILES | CACTVS | 3.385 | Cc1cc2OC(=O)C=C(C[P](O)(O)=O)c2cc1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc2c(cc1C)OC(=O)C=C2CP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc2c(cc1C)OC(=O)C=C2CP(=O)(O)O |
