Dataset
electrospray ionisation mass spectrometry (ESMS)
Chemical Info
InChI | InChI=1S/C12H12O6P2/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18/h1-8H,(H2,13,14,15)(H2,16,17,18) |
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SMILES | OP(=O)(c1ccc(cc1)c1ccc(cc1)P(=O)(O)O)O |
InChI Key | QWSZMKCGMDROKE-UHFFFAOYSA-N |
Molecular Formula | C12H12O6P2 |
Exact Mass | 314.168 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | 10.14272/QWSZMKCGMDROKE-UHFFFAOYSA-N/CHMO0000482 |
License URL | |
Source | https://www.chemotion-repository.net/inchikey/QWSZMKCGMDROKE-UHFFFAOYSA-N/CHMO0000482 |
Version | |
Author | Simon Oßwald |
Maintainer | Chemotion Repository |
Language | english |
MetadataCreated | 2024-09-07T05:27:32.608459 |
MetadataModified | 2024-09-07T20:56:58.066913 |
MetadataPublished | 2022-01-07 |
Field | Value |
---|---|
Measurement Technique | electrospray ionisation mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
DTXSID10299327 | EPA CompTox Dashboard |
ZINC000001870275 | ZINC |
SCHEMBL4953765 | SureChEMBL |
4329627 | eMolecules |
13817-79-3 | ACToR |
J1.225.695G | Nikkaji |
RIGNUR | CCDC |
279154 | PubChem |
The data in this table is sourced from UniChem at EBI. |