Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4066416

Structure

InChI Key LZILLTAAQRALBQ-UHFFFAOYSA-N
Smiles CCCCOP(=O)(OCCCC)OC=C(Cl)Cl
InChI
InChI=1S/C10H19Cl2O4P/c1-3-5-7-14-17(13,15-8-6-4-2)16-9-10(11)12/h9H,3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H19Cl2O4P1
Molecular Weight 304.04
AlogP 5.02
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 44.76
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 18795-58-9
NORMAN SUSDAT
PubChem 87795
ChemSpider 79207.0