Atrazine glutathione conjugate

Base Information

• Chemical Name: Atrazine glutathione conjugate
• CAS No.: 24429-05-8
• Molecular Formula: C18H30 N8 O6 S
• Molecular Weight: 486.5458
• DSSTox Substance ID: DTXSID60947301
• Wikidata: Q76295333
• Metabolomics Workbench ID: 146754
• Mol file: 24429-05-8.mol

Synonyms:Glutathione S-Atrazine;24429-05-8;ATRAZINE GLUTATHIONE CONJUGATE;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;Glycine, N-(S-(4-(ethylamino)-6-((1-methylethyl)amino)-1,3,5-triazin-2-yl)-N-L-gamma-glutamyl-L-cysteinyl)-;S-(4-Ethylamino-6-isopropylamino-2-s-triazino)glutathione;C18H30N8O6S;DTXSID60947301;C18-H30-N8-O6-S;DB02146;J-015524;5-({1-[(Carboxymethyl)imino]-3-({4-(ethylimino)-6-[(propan-2-yl)imino]-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl}sulfanyl)-1-hydroxypropan-2-yl}imino)-5-hydroxynorvaline

Chemical Property of Atrazine glutathione conjugate

Chemical Property:

• Melting Point: >178°C (dec.)
• PKA: 2.21±0.10(Predicted)
• PSA: 260.29000
• Density: 1.41g/cm³
• LogP: 0.31820
• Storage Temp.: Hygroscopic, Refrigerator, under inert atmosphere
• Solubility.: DMSO (Slightly, Heated), Methanol (Slightly, Sonicated)
• XLogP3: -2.4
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 15
• Exact Mass: 486.20090188
• Heavy Atom Count: 33
• Complexity: 670

Purity/Quality:

98%Min ^*data from raw suppliers

AtrazineGlutathioneAdduct ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCNC1=NC(=NC(=N1)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)NC(C)C
• Isomeric SMILES: CCNC1=NC(=NC(=N1)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)NC(C)C
• Uses: A metabolite of Atrazine (A794600) (ATR).