Keyword(s): Human Metabolites
Molecule Category Free-form
UNII L843M16957
EPA CompTox DTXSID8059639

Structure

InChI Key VXUMJWGCPAUKTB-UHFFFAOYSA-N
Smiles COc1cc(c(C)cc1N)[N+](=O)[O-]
InChI
InChI=1S/C8H10N2O3/c1-5-3-6(9)8(13-2)4-7(5)10(11)12/h3-4H,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10N2O3
Molecular Weight 182.07
AlogP 1.49
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 78.39
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 134-19-0
NORMAN SUSDAT
FDA SRS L843M16957
PubChem 67253
ChemSpider 60587.0