Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7070971

Structure

InChI Key YFHWGRVPEWMRLY-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(Oc2ccc(cc2)C2CCCCC2)cc1
InChI
InChI=1S/C18H19NO3/c20-19(21)16-8-12-18(13-9-16)22-17-10-6-15(7-11-17)14-4-2-1-3-5-14/h6-14H,1-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19N1O3
Molecular Weight 297.14
AlogP 5.43
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 52.37
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 68003-41-8
NORMAN SUSDAT
PubChem 106353
ChemSpider 73149.0