Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10978761

Structure

InChI Key XBRYEHVBBMSSCG-UHFFFAOYSA-N
Smiles O=C(O)C1=CC(Cl)=C(O)C(OC)=C1
InChI
InChI=1/C8H7ClO4/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,10H,1H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7ClO4
Molecular Weight 202.0
AlogP 1.75
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 66.76
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 62936-23-6
NORMAN SUSDAT
PubChem 44215