Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00956114

Structure

InChI Key PBHSEXXLSTYNIM-UHFFFAOYSA-N
Smiles O=C1OC(CCCCCC)CC1(Cl)Cl
InChI
InChI=1/C10H16Cl2O2/c1-2-3-4-5-6-8-7-10(11,12)9(13)14-8/h8H,2-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16Cl2O2
Molecular Weight 238.05
AlogP 3.45
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 34619-36-8
NORMAN SUSDAT
PubChem 3015695