Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1NUO7162K6
EPA CompTox DTXSID5044998

Structure

InChI Key UKSLKNUCVPZQCQ-GZTJUZNOSA-N
Smiles FC(F)(F)C(=NOCC1OCCO1)c1ccc(Cl)cc1
InChI
InChI=1S/C12H11ClF3NO3/c13-9-3-1-8(2-4-9)11(12(14,15)16)17-20-7-10-18-5-6-19-10/h1-4,10H,5-7H2/b17-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H11Cl1F3N1O3
Molecular Weight 309.04
AlogP 3.0
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 40.05
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 88485-37-4
NORMAN SUSDAT
FDA SRS 1NUO7162K6
PubChem 5853214
ChemSpider 4723342.0