RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200397
RefMet name	Atrazine
Systematic name	6-chloro-4-N-ethyl-2-N-(propan-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-diimine
Synonyms	PubChem Synonyms
Exact mass	215.093773 (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	C8H14ClN5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	49565 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	MXWJVTOOROXGIU-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCNc1nc(Cl)nc(NC(C)C)n1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Triazines
Sub Class	1,3,5-triazines
Distribution of Atrazine 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 Atrazine
External Links
Pubchem CID	2256
ChEBI ID	15930
KEGG ID	C06551
HMDB ID	HMDB0041830
Chemspider ID	2169
MetaCyc ID	ATRAZINE
EPA CompTox	DTXCID90112
Spectral data for Atrazine standards
BMRB ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra