Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7V4YSK64WM
EPA CompTox DTXSID60862424

Structure

InChI Key YNPVNLWKVZZBTM-UHFFFAOYSA-N
Smiles CCC(C)CCCO
InChI
InChI=1S/C7H16O/c1-3-7(2)5-4-6-8/h7-8H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H16O1
Molecular Weight 116.12
AlogP 1.81
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 20.23
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 818-49-5
NORMAN SUSDAT
FDA SRS 7V4YSK64WM