Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1071323

Structure

InChI Key MRSXFXHLKHAXQI-UHFFFAOYSA-N
Smiles ClC1=C(N2CCOCC2)C(=O)C1=O
InChI
InChI=1S/C8H8ClNO3/c9-5-6(8(12)7(5)11)10-1-3-13-4-2-10/h1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Cl1N1O3
Molecular Weight 201.02
AlogP -0.23
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 46.61
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 68239-27-0
NORMAN SUSDAT
PubChem 109900
ChemSpider 98731.0