Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60986134

Structure

InChI Key QDKANTPXWBDDQU-UHFFFAOYSA-N
Smiles O=C1OC(CCCCCCCC)CC1(Cl)Cl
InChI
InChI=1/C12H20Cl2O2/c1-2-3-4-5-6-7-8-10-9-12(13,14)11(15)16-10/h10H,2-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20Cl2O2
Molecular Weight 266.08
AlogP 4.23
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 67107-93-1
NORMAN SUSDAT
PubChem 3017731