Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3HUB9YDJ3V
EPA CompTox DTXSID30163137

Structure

InChI Key GJBMLYJEBNBVPR-UHFFFAOYSA-N
Smiles ClCC(=O)OCC#CCOC(=O)CCl
InChI
InChI=1S/C8H8Cl2O4/c9-5-7(11)13-3-1-2-4-14-8(12)6-10/h3-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Cl2O4
Molecular Weight 237.98
AlogP 0.55
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 52.6
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 14569-76-7
NORMAN SUSDAT
FDA SRS 3HUB9YDJ3V
PubChem 84530
ChemSpider 76255.0