Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 77V2P4WCQ2
EPA CompTox DTXSID70156381

Structure

InChI Key IHSFHIUGYHMYNR-UHFFFAOYSA-N
Smiles CC(=O)CC(=O)OCCCCOC(=O)CC(=O)C
InChI
InChI=1S/C12H18O6/c1-9(13)7-11(15)17-5-3-4-6-18-12(16)8-10(2)14/h3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O6
Molecular Weight 258.11
AlogP 0.81
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 86.74
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 13018-41-2
NORMAN SUSDAT
FDA SRS 77V2P4WCQ2
PubChem 83049
ChemSpider 74905.0