RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0199826
RefMet name	Dalapon
Synonyms	PubChem Synonyms
Exact mass	141.958836 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C3H4Cl2O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	208186 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)
InChIKey	NDUPDOJHUQKPAG-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C(=O)O)(Cl)Cl Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Carboxylic acids
Sub Class	Carboxylic acids
Distribution of Dalapon in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Dalapon
External Links
Pubchem CID	6418
ChEBI ID	81859
EPA CompTox	DTXCID201575
Spectral data for Dalapon standards
MassBank(EU)	View MS spectra