Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90891328

Structure

InChI Key YAVGWDLQCCUULD-UHFFFAOYSA-N
Smiles NC(=O)c1c(O)c(Cl)c(Cl)c(C(O)=O)c1Cl
InChI
InChI=1S/C8H4Cl3NO4/c9-3-1(8(15)16)4(10)5(11)6(13)2(3)7(12)14/h13H,(H2,12,14)(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H4Cl3N1O4
Molecular Weight 282.92
AlogP 2.93
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 101.61
Heavy Atoms 16.0

Cross References

Resources Reference
NORMAN SUSDAT