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Isoxathion

CAT: 0013-GTR19202419-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19202419-02Size:50 mg
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Description
Isoxathion is an organothiophosphate compound used as an insecticide in research. It serves as a chemical tool for studying acetylcholinesterase inhibition and is applied in both in vitro enzymatic assays and in vivo entomological studies.
CAS Number
18854-01-8
Smiles
S=P (OC1=NOC (=C1) C=2C=CC=CC2) (OCC) OCC
Molecular Formula
C13H16NO4PS
Molecular Weight
313.31
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Isoxathion

Isoxathion is an organic thiophosphate that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group is replaced by a 5-phenyl-1,2-oxazol-3-yl group. It has a role as an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an organothiophosphate insecticide and an organic thiophosphate. It is functionally related to a 5-phenylisoxazol-3-ol.

CAS Number18854-01-8
PubChem CID29307
IUPAC Namediethoxy-[(5-phenyl-1,2-oxazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane
Molecular FormulaC13H16NO4PS
Molecular Weight313.31
XLogP4.2
Topological Polar Surface Area85.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count20
Formal Charge0
Complexity328
SMILES
CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2
InChI
InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
InChIKey
SDMSCIWHRZJSRN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isoxathion
CAS: 18854-01-8
CID: 29307
Formula: C13H16NO4PS
MW: 313.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight313.31
XLogP34.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass313.05376616
Monoisotopic Mass313.05376616
Topological Polar Surface Area85.8 Ų
Heavy Atom Count20
Formal Charge0
Complexity328
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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