Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20180878

Structure

InChI Key TXICEFBDNMLWRL-UHFFFAOYSA-N
Smiles CC(=O)CC(=O)NCCCl
InChI
InChI=1S/C6H10ClNO2/c1-5(9)4-6(10)8-3-2-7/h2-4H2,1H3,(H,8,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10Cl1N1O2
Molecular Weight 163.04
AlogP 1.16
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 49.66
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 26244-71-3
NORMAN SUSDAT
PubChem 3015258
ChemSpider 2283429.0