Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID501001612

Structure

InChI Key QAHWYUZOCUJCSW-UHFFFAOYSA-N
Smiles O=CC1=CC(OCCCCCC)=C(OCCCCCC)C=C1[N+](=O)[O-]
InChI
InChI=1/C19H29NO5/c1-3-5-7-9-11-24-18-13-16(15-21)17(20(22)23)14-19(18)25-12-10-8-6-4-2/h13-15H,3-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H30NO5
Molecular Weight 351.2
AlogP 5.33
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 14.0
Polar Surface Area 78.67
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 80879-55-6
NORMAN SUSDAT
PubChem 3018970