Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5Q55OU7FEN
EPA CompTox DTXSID1065712

Structure

InChI Key JPTOCTSNXXKSSN-VOTSOKGWSA-N
Smiles CCC/C=C/C(=O)CC
InChI
InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h6-7H,3-5H2,1-2H3/b7-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O1
Molecular Weight 126.1
AlogP 2.32
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 14129-48-7
NORMAN SUSDAT
FDA SRS 5Q55OU7FEN