Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90941034

Structure

InChI Key SZBNDYYJXRXQHA-UHFFFAOYSA-N
Smiles O=CCC(C)C(C)C
InChI
InChI=1/C7H14O/c1-6(2)7(3)4-5-8/h5-7H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14O
Molecular Weight 114.1
AlogP 1.87
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 19353-21-0
NORMAN SUSDAT
PubChem 86855