| SpectraBase Spectrum ID |
B5ihZQGqAAB |
| Name |
Chloroacetic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
79-11-8; 3926-62-3 |
| ChEBI ID |
27869 |
| Comments |
100 mM Chloroacetic 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 |
C2 H3 Cl O2 |
| IUPAC Name |
2-chloroacetic acid; 2-chloroethanoic acid |
| InChI |
InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5) |
| InChIKey |
FOCAUTSVDIKZOP-UHFFFAOYSA-N |
| KEGG Compound ID |
C06755 |
| KEGG Pathways |
PATH: ko00361 gamma-Hexachlorocyclohexane degradation
PATH: ko00631 1,2-Dichloroethane degradation
PATH: ko00980 Metabolism of xenobiotics by cytochrome P450 |
| PubChem Compound ID |
300 |
| SMILES |
C(C(=O)O)Cl |
| Source File Reference |
bmse000367 |
