Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20234845

Structure

InChI Key PNKGFYFCYXMKCN-UHFFFAOYSA-N
Smiles Oc1cc(O)c(C(=O)CCCCl)c(O)c1
InChI
InChI=1S/C10H11ClO4/c11-3-1-2-7(13)10-8(14)4-6(12)5-9(10)15/h4-5,12,14-15H,1-3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11Cl1O4
Molecular Weight 230.03
AlogP 2.01
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 77.76
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 85614-45-5
NORMAN SUSDAT
PubChem 3020844
ChemSpider 2287628.0