Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GM8PQW6Q2J
EPA CompTox DTXSID70223729

Structure

InChI Key QDGWHHFJDHIIOS-UHFFFAOYSA-N
Smiles CCOP(=O)(CCCCCCOc1c(Cl)cc(OC)cc1)OCC
InChI
InChI=1S/C17H28ClO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-17-11-10-15(20-3)14-16(17)18/h10-11,14H,4-9,12-13H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H28Cl1O5P1
Molecular Weight 378.14
AlogP 5.55
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 13.0
Polar Surface Area 53.99
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 73514-87-1
NORMAN SUSDAT
FDA SRS GM8PQW6Q2J
PubChem 71756
ChemSpider 64797.0