Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BG9HT4KHP4
EPA CompTox DTXSID90170822

Structure

InChI Key VDMXPMYSWFDBJB-UHFFFAOYSA-N
Smiles CCCCCOCC
InChI
InChI=1S/C7H16O/c1-3-5-6-7-8-4-2/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 17952-11-3
NORMAN SUSDAT
FDA SRS BG9HT4KHP4
PubChem 87370
ChemSpider 78813.0