Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RHZ3L061FH
EPA CompTox DTXSID0066161

Structure

InChI Key VUYNTIDSHCJIKF-UHFFFAOYSA-N
Smiles CCOC(=O)CC(=O)C(C)(C)C
InChI
InChI=1S/C9H16O3/c1-5-12-8(11)6-7(10)9(2,3)4/h5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O3
Molecular Weight 172.11
AlogP 1.55
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 43.37
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 17094-34-7
NORMAN SUSDAT
FDA SRS RHZ3L061FH
PubChem 86950
ChemSpider 77193.0