Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90992925

Structure

InChI Key VDBWQCRJTMKEMJ-UHFFFAOYSA-N
Smiles O=C(O)C(O)C1=CC=C(O)C(Cl)=C1
InChI
InChI=1/C8H7ClO4/c9-5-3-4(1-2-6(5)10)7(11)8(12)13/h1-3,7,10-11H,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7ClO4
Molecular Weight 202.0
AlogP 1.16
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 77.76
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 72198-15-3
NORMAN SUSDAT
PubChem 3018322