Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 255L4HTY2B
EPA CompTox DTXSID50862256

Structure

InChI Key UJBOOUHRTQVGRU-UHFFFAOYSA-N
Smiles O=C1CCCC(C)C1
InChI
InChI=1/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O
Molecular Weight 112.09
AlogP 1.77
Hydrogen Bond Acceptor 1.0
Polar Surface Area 17.07
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 591-24-2
NORMAN SUSDAT
FDA SRS 255L4HTY2B
PubChem 11567