Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00234924

Structure

InChI Key YUCJQEDFNSFKNN-YFKPBYRVSA-N
Smiles COC(=O)C1CCCN1C(=O)Cl
InChI
InChI=1S/C7H10ClNO3/c1-12-6(10)5-3-2-4-9(5)7(8)11/h5H,2-4H2,1H3/t5-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10Cl1N1O3
Molecular Weight 191.03
AlogP 0.98
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 46.61
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 85665-59-4
NORMAN SUSDAT
PubChem 13186760
ChemSpider 20046159.0