Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KUH22P7678
EPA CompTox DTXSID30217427

Structure

InChI Key GZYXPXGNODDCBD-UHFFFAOYSA-N
Smiles CC1(C)OC(=O)C(C)(C)OC1=O
InChI
InChI=1S/C8H12O4/c1-7(2)5(9)12-8(3,4)6(10)11-7/h1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O4
Molecular Weight 172.07
AlogP 0.64
Hydrogen Bond Acceptor 4.0
Polar Surface Area 52.6
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 6713-72-0
NORMAN SUSDAT
FDA SRS KUH22P7678
PubChem 81211
ChemSpider 73269.0