Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80991967

Structure

InChI Key WRTQHIZEMSJYQK-UHFFFAOYSA-N
Smiles O=C(O)C(Cl)C(=O)N
InChI
InChI=1/C3H4ClNO3/c4-1(2(5)6)3(7)8/h1H,(H2,5,6)(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C3H4ClNO3
Molecular Weight 136.99
AlogP 0.21
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 81.38
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 71501-30-9
NORMAN SUSDAT
PubChem 3018161