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Profenofos-d3

CAT: 0804-HY-W753485-01Size: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W753485-01Size:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Profenofos-d3 is the deuterium labeled Profenofos. Profenofos is an insecticida used on field crops, vegetables, and fruit crops. Profenofos is an acetylcholinesterase (AChE) inhibitor, with neurotoxicity[1].
CAS Number
2140327-42-8
UNSPSC
12352005
Target
Cholinesterase (ChE) ; Insecticide; Isotope-Labeled Compounds
Related Pathways
Neuronal Signaling; Others
Field of Research
Neurological Disease
Smiles
CCCSP(OC1=C(C([2H])=C(C([2H])=C1[2H])Br)Cl)(OCC)=O
Molecular Formula
C11H12D3BrClO3PS
Molecular Weight
376.65
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Profenofos-D3
CAS Number2140327-42-8
PubChem CID124202693
IUPAC Name1-bromo-3-chloro-2,5,6-trideuterio-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
Molecular FormulaC11H15BrClO3PS
Molecular Weight376.65
XLogP4.7
Topological Polar Surface Area60.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count18
Formal Charge0
Complexity295
SMILES
[2H]C1=C(C(=C(C(=C1OP(=O)(OCC)SCCC)Cl)[2H])Br)[2H]
InChI
InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3/i5D,6D,8D
InChIKey
QYMMJNLHFKGANY-QRHWFVISSA-N
Chemical Structure
2D Structure
2D structure of Profenofos-D3
CAS: 2140327-42-8
CID: 124202693
Formula: C11H15BrClO3PS
MW: 376.65
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight376.65
XLogP34.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass374.95397
Monoisotopic Mass374.95397
Topological Polar Surface Area60.8 Ų
Heavy Atom Count18
Formal Charge0
Complexity295
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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