Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QQ5L4U8QQS
EPA CompTox DTXSID5065061

Structure

InChI Key IAJDSUYFELYZCS-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(cc1)N1CCOCC1
InChI
InChI=1S/C10H12N2O3/c13-12(14)10-3-1-9(2-4-10)11-5-7-15-8-6-11/h1-4H,5-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12N2O3
Molecular Weight 208.08
AlogP 1.43
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 55.61
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 10389-51-2
NORMAN SUSDAT
FDA SRS QQ5L4U8QQS
PubChem 25222
ChemSpider 23557.0