Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8Q7TXH7R5F
EPA CompTox DTXSID701014649

Structure

InChI Key PNVPNXKRAUBJGW-UHFFFAOYSA-N
Smiles ClCC(=O)OC(=O)CCl
InChI
InChI=1S/C4H4Cl2O3/c5-1-3(7)9-4(8)2-6/h1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H4Cl2O3
Molecular Weight 169.95
AlogP 0.53
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 43.37
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 541-88-8
NORMAN SUSDAT
FDA SRS 8Q7TXH7R5F
PubChem 10946
ChemSpider 21112535.0