Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10144202

Structure

InChI Key JKHMZJNNKYIWNR-UHFFFAOYSA-N
Smiles Oc1c2c(O)c3cc(Cl)c(Cl)cc3c(O)c2c(O)cc1
InChI
InChI=1S/C14H8Cl2O4/c15-7-3-5-6(4-8(7)16)14(20)12-10(18)2-1-9(17)11(12)13(5)19/h1-4,17-20H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H8Cl2O4
Molecular Weight 309.98
AlogP 4.12
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Polar Surface Area 80.92
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 10183-49-0
NORMAN SUSDAT
PubChem 82427
ChemSpider 74389.0