Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DV18V4XD6W
EPA CompTox DTXSID0047660

Structure

InChI Key MIDXCONKKJTLDX-UHFFFAOYNA-N
Smiles CC1CC(C)C(=O)C1=O
InChI
InChI=1S/C7H10O2/c1-4-3-5(2)7(9)6(4)8/h4-5H,3H2,1-2H3/t4-,5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O2
Molecular Weight 126.07
AlogP 0.8
Hydrogen Bond Acceptor 2.0
Polar Surface Area 34.14
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 13494-07-0
NORMAN SUSDAT
FDA SRS DV18V4XD6W
ChemSpider 55542.0