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Atrazine mercapturate

CAT: 0804-HY-126816-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-126816-01Size:1 mg
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Description
Atrazine mercapturate is a metabolite of herbicide Atrazine , which is detectable in urinary excretion. Atrazine mercapturate serve as an unambiguous confirmation of human exposure to Atrazine[1].
CAS Number
138722-96-0
UNSPSC
12352005
Hazard Statement
H302-H315-H317-H341
Target
Endogenous Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/atrazine-mercapturate.html
Solubility
10 mM in DMSO
Smiles
O=C(O)[C@H](CSC1=NC(NCC)=NC(NC(C)C)=N1)NC(C)=O
Molecular Formula
C13H22N6O3S
Molecular Weight
342.42
Precautions
P261-P264-P270-P272-P280-P302+P352-P330-P362+P364-P405-P501
References & Citations
[1]Mendaš G, et al., Urinary metabolites as biomarkers of human exposure to atrazine: atrazine mercapturate in agricultural workers. Toxicol Lett. 2012 Apr 25;210 (2) :174-81.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Atrazine mercapturate

structure in first source

CAS Number138722-96-0
PubChem CID178512
IUPAC Name(2R)-2-acetamido-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
Molecular FormulaC13H22N6O3S
Molecular Weight342.42
XLogP1.6
Topological Polar Surface Area154
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count23
Formal Charge0
Complexity398
SMILES
CCNC1=NC(=NC(=N1)SC[C@@H](C(=O)O)NC(=O)C)NC(C)C
InChI
InChI=1S/C13H22N6O3S/c1-5-14-11-17-12(15-7(2)3)19-13(18-11)23-6-9(10(21)22)16-8(4)20/h7,9H,5-6H2,1-4H3,(H,16,20)(H,21,22)(H2,14,15,17,18,19)/t9-/m0/s1
InChIKey
JYBXBVCDDNBLJW-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of Atrazine mercapturate
CAS: 138722-96-0
CID: 178512
Formula: C13H22N6O3S
MW: 342.42
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight342.42
XLogP31.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass342.14740976
Monoisotopic Mass342.14740976
Topological Polar Surface Area154 Ų
Heavy Atom Count23
Formal Charge0
Complexity398
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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