Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 79V56TDI6G
EPA CompTox DTXSID40871559

Structure

InChI Key PAPMYQLKLNRZIR-UHFFFAOYSA-N
Smiles OC1C2=C(OC)C=3OCOC3C=C2CCN1C
InChI
InChI=1/C12H15NO4/c1-13-4-3-7-5-8-10(17-6-16-8)11(15-2)9(7)12(13)14/h5,12,14H,3-4,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15NO4
Molecular Weight 237.1
AlogP 0.9
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 51.16
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 82-54-2
NORMAN SUSDAT
FDA SRS 79V56TDI6G
PubChem 6715