Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 529VD83WPK
EPA CompTox DTXSID7061279

Structure

InChI Key KFRVYYGHSPLXSZ-UHFFFAOYSA-N
Smiles CCOC(C)(C)CC
InChI
InChI=1S/C7H16O/c1-5-7(3,4)8-6-2/h5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H16O1
Molecular Weight 116.12
AlogP 2.21
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 9.23
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 919-94-8
NORMAN SUSDAT
FDA SRS 529VD83WPK
PubChem 13527
ChemSpider 12939.0