Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70183218

Structure

InChI Key VRRCYIFZBSJBAT-UHFFFAOYSA-N
Smiles COCCCC(=O)O
InChI
InChI=1S/C5H10O3/c1-8-4-2-3-5(6)7/h2-4H2,1H3,(H,6,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H10O3
Molecular Weight 118.06
AlogP 0.5
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 46.53
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 29006-02-8
NORMAN SUSDAT
PubChem 92264
ChemSpider 83298.0