Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6VN2J4L4HJ
EPA CompTox DTXSID10177272

Structure

InChI Key WMSCACAHJOJUQN-UHFFFAOYSA-N
Smiles O=C(OCCOC(=O)C1CCCCC1)C1CCCCC1
InChI
InChI=1S/C16H26O4/c17-15(13-7-3-1-4-8-13)19-11-12-20-16(18)14-9-5-2-6-10-14/h13-14H,1-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H26O4
Molecular Weight 282.18
AlogP 3.23
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 52.6
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 22735-96-2
NORMAN SUSDAT
FDA SRS 6VN2J4L4HJ
PubChem 89812
ChemSpider 81066.0