2-(CARBAMOYLOXY)ETHYL ETHYL (2-CYANOETHYL)PHOSPHONATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40886022

Structure

InChI Key GNWOSSPXKVFSFR-UHFFFAOYSA-N
Smiles N#CCCP(=O)(OCC)OCCOC(=O)N
InChI
InChI=1/C8H15N2O5P/c1-2-14-16(12,7-3-4-9)15-6-5-13-8(10)11/h2-3,5-7H2,1H3,(H2,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H15N2O5P
Molecular Weight 250.07
AlogP 1.66
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 112.63
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 52870-25-4
NORMAN SUSDAT
PubChem 104345
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