Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZE7L57PH4R
EPA CompTox DTXSID0070364

Structure

InChI Key ANYDHFJLAAOZED-UHFFFAOYSA-N
Smiles CC(C)Oc1cc(Cl)c(OC(C)C)cc1[N+](=O)[O-]
InChI
InChI=1S/C12H16ClNO4/c1-7(2)17-11-6-10(14(15)16)12(5-9(11)13)18-8(3)4/h5-8H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16Cl1N1O4
Molecular Weight 273.08
AlogP 3.82
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 61.6
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 65879-43-8
NORMAN SUSDAT
FDA SRS ZE7L57PH4R
PubChem 105226
ChemSpider 94923.0