NES
Summary
| Name: | 2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-ETHANESULFONIC ACID |
| Formula: | C6 H15 N O6 S |
| Formal charge: | 0 |
| Formula weight: | 229.251 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino}ethanesulfonic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(O)CCNC(CO)(CO)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | OCC(CO)(CO)NCC[S](O)(=O)=O |
| SMILES | CACTVS | 3.341 | OCC(CO)(CO)NCC[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C(CS(=O)(=O)O)NC(CO)(CO)CO |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(CS(=O)(=O)O)NC(CO)(CO)CO |
| InChI | InChI | 1.03 | InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13) |
| InChIKey | InChI | 1.03 | JOCBASBOOFNAJA-UHFFFAOYSA-N |
