Keyword(s): Human Metabolites
Molecule Category Free-form
UNII U3BON0TR03
EPA CompTox DTXSID4063327

Structure

InChI Key HIJQFTSZBHDYKW-UHFFFAOYSA-N
Smiles CC1(C)CC(=O)OC(=O)C1
InChI
InChI=1S/C7H10O3/c1-7(2)3-5(8)10-6(9)4-7/h3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O3
Molecular Weight 142.06
AlogP 0.88
Hydrogen Bond Acceptor 3.0
Polar Surface Area 43.37
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 4160-82-1
NORMAN SUSDAT
FDA SRS U3BON0TR03
PubChem 77813
ChemSpider 70209.0