Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AOG1YZD9QO
EPA CompTox DTXSID20211454

Structure

InChI Key CCCIYAQYQZQDIZ-UHFFFAOYSA-N
Smiles CCC(=O)CCC(C)C
InChI
InChI=1S/C8H16O/c1-4-8(9)6-5-7(2)3/h7H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O1
Molecular Weight 128.12
AlogP 2.4
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 624-42-0
NORMAN SUSDAT
FDA SRS AOG1YZD9QO
PubChem 12210
ChemSpider 11710.0