Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 44I99E898B
EPA CompTox DTXSID30884951

Structure

InChI Key JJYWRQLLQAKNAD-SNAWJCMRSA-N
Smiles CCC=C(/C)C([O-])=O
InChI
InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/p-1/b5-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10O2
Molecular Weight 113.06
AlogP 0.09
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 40.13
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 16957-70-3
NORMAN SUSDAT
FDA SRS 44I99E898B
PubChem 5365909
ChemSpider 4517851.0