Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2066802

Structure

InChI Key JIYZCVGAWRMUDR-UHFFFAOYSA-N
Smiles CC(=O)C1=CC(C)(C)CCC1
InChI
InChI=1S/C10H16O/c1-8(11)9-5-4-6-10(2,3)7-9/h7H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16O1
Molecular Weight 152.12
AlogP 2.71
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 22463-19-0
NORMAN SUSDAT
PubChem 89724
ChemSpider 80983.0