Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8066189

Structure

InChI Key UTPCCKXIPAMQDD-UHFFFAOYSA-N
Smiles Oc1c(O)c(O)c(cc1)C(=O)CCl
InChI
InChI=1S/C8H7ClO4/c9-3-6(11)4-1-2-5(10)8(13)7(4)12/h1-2,10,12-13H,3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7Cl1O4
Molecular Weight 202.0
AlogP 1.22
Hydrogen Bond Acceptor 4.0
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 17345-68-5
NORMAN SUSDAT
PubChem 87066
ChemSpider 78536.0