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

Structure

InChI Key FOWJBJHXTGLGGG-UHFFFAOYSA-N
Smiles CC(O)CN(CC(C)O)CC(C)O.Nc1c(Cl)c(Cl)cc(C(O)=O)c1Cl.OC(=O)COc2ccc(Cl)cc2Cl
InChI
InChI=1S/C7H4Cl3NO2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,11H2,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Cl3N1O2
Molecular Weight 238.93
AlogP 2.93
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 63.32
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 8067-55-8
NORMAN SUSDAT