Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UN4GQ6Z6JL
EPA CompTox DTXSID40178010

Structure

InChI Key VLJKEQYDVMCGHW-UHFFFAOYSA-N
Smiles CC(C)(C)C(=O)CC=O
InChI
InChI=1S/C7H12O2/c1-7(2,3)6(9)4-5-8/h5H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O2
Molecular Weight 128.08
AlogP 1.19
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 34.14
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 23459-13-4
NORMAN SUSDAT
FDA SRS UN4GQ6Z6JL
PubChem 90108
ChemSpider 81344.0