Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8UB9K2X1FL
EPA CompTox DTXSID80975141

Structure

InChI Key ZJILLWFVFFEWCR-UHFFFAOYSA-N
Smiles O=C1OCCCC1CCCCCCC
InChI
InChI=1/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-14-12(11)13/h11H,2-10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O2
Molecular Weight 198.16
AlogP 3.3
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 59726-51-1
NORMAN SUSDAT
FDA SRS 8UB9K2X1FL
PubChem 108382