Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GXM91165AV
EPA CompTox DTXSID10949274

Structure

InChI Key SORGEQQSQGNZFI-UHFFFAOYSA-N
Smiles [N-]=[N+]=NP(=O)(OC=1C=CC=CC1)OC=2C=CC=CC2
InChI
InChI=1/C12H10N3O3P/c13-14-15-19(16,17-11-7-3-1-4-8-11)18-12-9-5-2-6-10-12/h1-10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H11N3O3P
Molecular Weight 275.05
AlogP 4.56
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 84.29
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 26386-88-9
NORMAN SUSDAT
FDA SRS GXM91165AV