Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9YX16459LE
EPA CompTox DTXSID10875564

Structure

InChI Key ACZVWYLTJHGUCP-UHFFFAOYSA-N
Smiles O=CNC(O)C(Cl)(Cl)Cl
InChI
InChI=1/C3H4Cl3NO2/c4-3(5,6)2(9)7-1-8/h1-2,9H,(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C3H4Cl3NO2
Molecular Weight 190.93
AlogP 1.26
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 52.82
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 515-82-2
NORMAN SUSDAT
FDA SRS 9YX16459LE
PubChem 71635