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(6E) -Phoxim

CAT: 1596-AR-P31492-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P31492-02Size:25 Units
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CAS Number
217075-81-5
Molecular Formula
C12H15N2O3PS
Molecular Weight
298.30
API Name
Phoxim

Chemical Information

Phoxim, (E)-

Phoxim is an organothiophosphate insecticide and an organic thiophosphate. It has a role as an agrochemical, an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is functionally related to a (hydroxyimino)(phenyl)acetonitrile.

CAS Number217075-81-5
PubChem CID5360460
IUPAC Name(E)-N-diethoxyphosphinothioyloxybenzenecarboximidoyl cyanide
Molecular FormulaC12H15N2O3PS
Molecular Weight298.30
XLogP4.4
Topological Polar Surface Area95.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count19
Formal Charge0
Complexity389
SMILES
CCOP(=S)(OCC)O/N=C(/C#N)\C1=CC=CC=C1
InChI
InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12-
InChIKey
ATROHALUCMTWTB-OWBHPGMISA-N
Chemical Structure
2D Structure
2D structure of Phoxim, (E)-
CAS: 217075-81-5
CID: 5360460
Formula: C12H15N2O3PS
MW: 298.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight298.30
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass298.05410052
Monoisotopic Mass298.05410052
Topological Polar Surface Area95.9 Ų
Heavy Atom Count19
Formal Charge0
Complexity389
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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