Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4051405

Structure

InChI Key LDHHCYCOENSXIM-UHFFFAOYSA-N
Smiles COC(=O)OC1CCCC=CCC1
InChI
InChI=1S/C10H16O3/c1-12-10(11)13-9-7-5-3-2-4-6-8-9/h2-3,9H,4-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16O3
Molecular Weight 184.11
AlogP 2.66
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 35.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 87731-18-8
NORMAN SUSDAT
PubChem 54027559
ChemSpider 4576332.0