Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z60BMY964J
EPA CompTox DTXSID90886052

Structure

InChI Key PCGACKLJNBBQGM-VOTSOKGWSA-N
Smiles CCC/C=C/COC(=O)CCC
InChI
InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O2
Molecular Weight 170.13
AlogP 2.69
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 53398-83-7
NORMAN SUSDAT
FDA SRS Z60BMY964J
PubChem 5352461
ChemSpider 4509341.0