| SpectraBase Spectrum ID |
3nacAWvHCxN |
| Name |
4-Chlorophenylacetate |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
1878-66-6 |
| ChEBI ID |
30749 |
| Comments |
100 mM 4-Chlorophenylacetate - 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 |
C8 H7 Cl O2 |
| IUPAC Name |
2-(4-chlorophenyl)acetic acid; 2-(4-chlorophenyl)ethanoic acid |
| InChI |
InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11) |
| InChIKey |
CDPKJZJVTHSESZ-UHFFFAOYSA-N |
| KEGG Compound ID |
C03077 |
| KEGG Pathways |
PATH: ko00350 Tyrosine metabolism
PATH: ko00351 1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation |
| PubChem Compound ID |
15880 |
| SMILES |
C1=CC(=CC=C1CC(=O)O)Cl |
| Source File Reference |
bmse000395 |
