| Keyword(s): | Drinking Water Chemicals |
| Molecule Category | Free-form |
| InChI Key | KTYKLJLZEBJWRK-UHFFFAOYSA-L |
|---|---|
| Smiles | |
| InChI |
|
| Property Name | Value |
|---|---|
| Molecular Formula | C9H18O2.1/2Ca |
| Molecular Weight | 354.21 |
| AlogP | 2.3 |
| Hydrogen Bond Acceptor | 4.0 |
| Number of Rotational Bond | 12.0 |
| Polar Surface Area | 80.26 |
| Heavy Atoms | 23.0 |
| Resources | Reference |
|---|---|
| CAS NUMBER | 53988-05-9 |
| NORMAN SUSDAT |
EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.
Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).
Content of EcoDrug+ is provided without guarantee for correctness.
Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...
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Last update: Monday, 3 November 2025
