Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3028342

Structure

InChI Key RYGCGBYTXDCDPZ-UHFFFAOYNA-N
Smiles OCC1COCC(CO)C1=O
InChI
InChI=1S/C7H12O4/c8-1-5-3-11-4-6(2-9)7(5)10/h5-6,8-9H,1-4H2/t5-,6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O4
Molecular Weight 160.07
AlogP -1.2
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 66.76
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 67845-26-5
NORMAN SUSDAT
ChemSpider 96161.0