3SY
Summary
| Name: | 2,2-bis(hydroxymethyl)propane-1,3-diol |
| Formula: | C5 H12 O4 |
| Formal charge: | 0 |
| Formula weight: | 136.146 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2,2-bis(hydroxymethyl)propane-1,3-diol |
| OpenEye OEToolkits | 1.7.6 | 2,2-bis(hydroxymethyl)propane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCC(CO)(CO)CO |
| InChI | InChI | 1.03 | InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2 |
| InChIKey | InChI | 1.03 | WXZMFSXDPGVJKK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCC(CO)(CO)CO |
| SMILES | CACTVS | 3.385 | OCC(CO)(CO)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C(C(CO)(CO)CO)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C(C(CO)(CO)CO)O |
