Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50978508

Structure

InChI Key DJTJGNJDSIOAOS-UHFFFAOYSA-N
Smiles O=[N+]([O-])C=1C=CC=CC1OCCOC
InChI
InChI=1/C9H11NO4/c1-13-6-7-14-9-5-3-2-4-8(9)10(11)12/h2-5H,6-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12NO4
Molecular Weight 197.07
AlogP 1.62
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 61.6
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 62819-95-8
NORMAN SUSDAT
PubChem 3017361