Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZKA4OVV12E
EPA CompTox DTXSID6045741

Structure

InChI Key VQHUQHAPWMNBLP-UHFFFAOYSA-N
Smiles CO[P](=O)(OC)OC(c1ccc(Cl)cc1)[P](=O)(OC)OC
InChI
InChI=1S/C11H17ClO7P2/c1-15-20(13,16-2)11(19-21(14,17-3)18-4)9-5-7-10(12)8-6-9/h5-8,11H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H17Cl1O7P2
Molecular Weight 358.01
AlogP 4.24
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 80.29
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 76541-72-5
NORMAN SUSDAT
FDA SRS ZKA4OVV12E