RefMet Compound Details
RefMet ID, RefMet name, exact mass and formula | ||
RefMet ID | RM0019911 | |
---|---|---|
RefMet name | Clopyralid | |
Systematic name | 3,6-dichloropyridine-2-carboxylic acid | |
Synonyms | PubChem Synonyms | |
Exact mass | 190.954085 (neutral) | Calculate m/z:
View other RefMet entries with this exact (neutral) mass: +/- 0.05 amu +/- 0.1 amu +/- 0.2 amu +/- 0.5 amu |
Formula | C6H3Cl2NO2 | View other entries in RefMet with this formula |
Molecular descriptors | ||
Molfile | 62526 (Download molfile/View MW Metabolite Database details) | |
InChI | InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) | |
InChIKey | HUBANNPOLNYSAD-UHFFFAOYSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
SMILES | c1cc(Cl)nc(c1Cl)C(=O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
Chemical/Biochemical Classification | ||
Super Class | Alkaloids | |
Main Class | Pyridine alkaloids | |
Sub Class | Nicotinic acid alkaloids | |
Distribution of Clopyralid in NMDR studies | ||
Species | Plot Species distribution | |
Sample source | Plot Sample source(tissue) distribution | |
Studies | NMDR Studies reporting Clopyralid | |
External Links | ||
Pubchem CID | 15553 | |
ChEBI ID | 62961 | |
KEGG ID | C18779 | |
HMDB ID | HMDB0244780 | |
EPA CompTox | DTXCID309221 | |
Spectral data for Clopyralid standards | ||
MassBank(EU) | View MS spectra | |
Structural annotation level | ||
Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) |