| SpectraBase Spectrum ID |
G1d8ULpTXXL |
| Name |
2-Chlorobenzoic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
7250-60-4; 118-91-2 |
| ChEBI ID |
30793 |
| Comments |
100 mM 2-Chlorobenzoic acid - Sigma-Aldrich; Solvent D2O; Buffer sodium phosphate; Cytocide sodium azide; Reference DSS; pH 7.4, temperature 298 K |
| Copyright |
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium |
| Formula |
C7 H5 Cl O2 |
| IUPAC Name |
2-chlorobenzoic acid |
| InChI |
InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10) |
| InChIKey |
IKCLCGXPQILATA-UHFFFAOYSA-N |
| KEGG Compound ID |
C02357 |
| KEGG Pathways |
PATH: ko00632 Benzoate degradation via CoA ligation |
| PubChem Compound ID |
8374 |
| SMILES |
C1=CC=C(C(=C1)C(=O)O)Cl |
| Source File Reference |
bmse000332 |
