Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8P2O4Y3RTC
EPA CompTox DTXSID9060497

Structure

InChI Key XKIRHOWVQWCYBT-UHFFFAOYSA-N
Smiles CCC(O)(CC)CC
InChI
InChI=1S/C7H16O/c1-4-7(8,5-2)6-3/h8H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H16O1
Molecular Weight 116.12
AlogP 1.95
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.23
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 597-49-9
NORMAN SUSDAT
FDA SRS 8P2O4Y3RTC
PubChem 11702
ChemSpider 11210.0