Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9523MYW4VY
EPA CompTox DTXSID0062216

Structure

InChI Key AUKORMQZRYQYGI-UHFFFAOYSA-N
Smiles ClC(=O)OCCCCOC(=O)Cl
InChI
InChI=1S/C6H8Cl2O4/c7-5(9)11-3-1-2-4-12-6(8)10/h1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8Cl2O4
Molecular Weight 213.98
AlogP 2.52
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 52.6
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 2157-16-6
NORMAN SUSDAT
FDA SRS 9523MYW4VY
PubChem 75085
ChemSpider 67637.0