Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5066164

Structure

InChI Key IFOIGJKHVZBFPR-UHFFFAOYSA-N
Smiles ClC(=O)OCCOCCOCCOC(Cl)=O
InChI
InChI=1S/C8H12Cl2O6/c9-7(11)15-5-3-13-1-2-14-4-6-16-8(10)12/h1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12Cl2O6
Molecular Weight 274.0
AlogP 1.77
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 71.06
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 17134-17-7
NORMAN SUSDAT
PubChem 86963
ChemSpider 78448.0