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Fenitrothion oxon-d6

CAT: 0804-HY-119788SSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-119788SSize:1 mg
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Description
Fenitrothion oxon-d6 is the deuterium labeled Fenitrothion oxon[1].
CAS Number
1185155-54-7
Product Name Alternative
Fenitrooxone-d6
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
[2H]C([2H])([2H])OP(OC1=CC(C)=C(C=C1)[N+]([O-])=O)(OC([2H])([2H])[2H])=O
Molecular Formula
C9H6D6NO6P
Molecular Weight
267.21
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Fenitrooxon-d6
CAS Number1185155-54-7
PubChem CID45039248
IUPAC Name(3-methyl-4-nitrophenyl) bis(trideuteriomethyl) phosphate
Molecular FormulaC9H12NO6P
Molecular Weight267.20
XLogP1.7
Topological Polar Surface Area90.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count17
Formal Charge0
Complexity309
SMILES
[2H]C([2H])([2H])OP(=O)(OC1=CC(=C(C=C1)[N+](=O)[O-])C)OC([2H])([2H])[2H]
InChI
InChI=1S/C9H12NO6P/c1-7-6-8(4-5-9(7)10(11)12)16-17(13,14-2)15-3/h4-6H,1-3H3/i2D3,3D3
InChIKey
MJNAIAPNXYJWCT-XERRXZQWSA-N
Chemical Structure
2D Structure
2D structure of Fenitrooxon-d6
CAS: 1185155-54-7
CID: 45039248
Formula: C9H12NO6P
MW: 267.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight267.20
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass267.07788458
Monoisotopic Mass267.07788458
Topological Polar Surface Area90.6 Ų
Heavy Atom Count17
Formal Charge0
Complexity309
Isotope Atom Count6
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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