Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QE3CA59X6A
EPA CompTox DTXSID00176658

Structure

InChI Key FRFMLDNFLXIDSH-UHFFFAOYSA-N
Smiles CC(C)(C)c1cc(c(Cl)c(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C10H11ClN2O4/c1-10(2,3)6-4-7(12(14)15)9(11)8(5-6)13(16)17/h4-5H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11Cl1N2O4
Molecular Weight 258.04
AlogP 3.45
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 86.28
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 2213-81-2
NORMAN SUSDAT
FDA SRS QE3CA59X6A
PubChem 75176
ChemSpider 67722.0