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 Number	138722-96-0
PubChem CID	178512
IUPAC Name	(2R)-2-acetamido-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
Molecular Formula	C13H22N6O3S
Molecular Weight	342.42
XLogP	1.6
Topological Polar Surface Area	154
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Heavy Atom Count	23
Formal Charge	0
Complexity	398

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

CAS: 138722-96-0

CID: 178512

Formula: C13H22N6O3S

MW: 342.42

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	342.42
XLogP3	1.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	342.14740976
Monoisotopic Mass	342.14740976
Topological Polar Surface Area	154 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	398
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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