| SpectraBase Spectrum ID |
GYPvjw95EK |
| Name |
4-Chlorobenzoic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
3686-66-6; 74-11-3; 15516-76-4 |
| ChEBI ID |
30747 |
| Comments |
Saturated mM 4-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 |
4-chlorobenzoic acid |
| InChI |
InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) |
| InChIKey |
XRHGYUZYPHTUJZ-UHFFFAOYSA-N |
| KEGG Compound ID |
C02370 |
| KEGG Pathways |
PATH: ko00351 1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation
PATH: ko00621 Biphenyl degradation
PATH: ko00623 2,4-Dichlorobenzoate degradation |
| PubChem Compound ID |
6318 |
| SMILES |
C1=CC(=CC=C1C(=O)O)Cl |
| Source File Reference |
bmse000438 |
