Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R99K6ANQ7T
EPA CompTox DTXSID3063594

Structure

InChI Key ICBJCVRQDSQPGI-UHFFFAOYSA-N
Smiles CCCCCCOC
InChI
InChI=1S/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H16O1
Molecular Weight 116.12
AlogP 2.21
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 9.23
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 4747-07-3
NORMAN SUSDAT
FDA SRS R99K6ANQ7T
PubChem 78484
ChemSpider 70849.0