Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9K38C4J9W8
EPA CompTox DTXSID2059011

Structure

InChI Key FABVMBDCVAJXMB-UHFFFAOYSA-N
Smiles Oc1c(C=O)cc(Cl)cc1Cl
InChI
InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Cl2O2
Molecular Weight 189.96
AlogP 2.51
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 90-60-8
NORMAN SUSDAT
FDA SRS 9K38C4J9W8
PubChem 66660
ChemSpider 60027.0