Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00916430

Structure

InChI Key SOYDQPROSDZXGA-UHFFFAOYSA-N
Smiles ClC1=CC=C(C=C1)C(OC)(OC)C(O)CCCl
InChI
InChI=1/C12H16Cl2O3/c1-16-12(17-2,11(15)7-8-13)9-3-5-10(14)6-4-9/h3-6,11,15H,7-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16Cl2O3
Molecular Weight 278.05
AlogP 2.78
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 38.69
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 94109-63-4
NORMAN SUSDAT
PubChem 3023606