Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K2X217GIZQ

Structure

InChI Key DPCMFIRORYQTCL-NSCUHMNNSA-N
Smiles O=CCC/C=C/C;C/C=C/CCC=O
InChI
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-3,6H,4-5H2,1H3/b3-2+

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10O1
Molecular Weight 98.07
AlogP 1.54
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 25166-87-4
NORMAN SUSDAT
FDA SRS K2X217GIZQ