Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 19F2Y215MJ
EPA CompTox DTXSID20185621

Structure

InChI Key OKAAPXFKYOTAEN-UHFFFAOYSA-N
Smiles CC(=C1OC(=O)C1(C)C)C
InChI
InChI=1S/C8H12O2/c1-5(2)6-8(3,4)7(9)10-6/h1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O2
Molecular Weight 140.08
AlogP 1.86
Hydrogen Bond Acceptor 2.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 3173-79-3
NORMAN SUSDAT
FDA SRS 19F2Y215MJ
PubChem 96433
ChemSpider 87054.0