Keyword(s): Human Metabolites
Molecule Category Free-form
UNII L9DTJ52EBF
EPA CompTox DTXSID1068350

Structure

InChI Key NDDRUUNXMMRCIV-UHFFFAOYSA-N
Smiles CCOCCOCCCl
InChI
InChI=1S/C6H13ClO2/c1-2-8-5-6-9-4-3-7/h2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H13Cl1O2
Molecular Weight 152.06
AlogP 1.28
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 18.46
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 41771-35-1
NORMAN SUSDAT
FDA SRS L9DTJ52EBF
PubChem 170577
ChemSpider 149130.0