Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SEY9SP72JM
EPA CompTox DTXSID20196358

Structure

InChI Key NKUWMUPDQZUXAW-UHFFFAOYSA-N
Smiles ClC(=O)CCOCCC(=O)Cl
InChI
InChI=1S/C6H8Cl2O3/c7-5(9)1-3-11-4-2-6(8)10/h1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8Cl2O3
Molecular Weight 197.99
AlogP 1.31
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 43.37
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 44995-78-0
NORMAN SUSDAT
FDA SRS SEY9SP72JM
PubChem 6452013
ChemSpider 4954457.0