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

Structure

InChI Key NFFPFTGFVSWSTH-UHFFFAOYSA-N
Smiles O=C(Cl)C=CC1=CC(OC)=C(OC)C(OC)=C1
InChI
InChI=1/C12H13ClO4/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H13ClO4
Molecular Weight 256.05
AlogP 2.49
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 44.76
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 10263-19-1
NORMAN SUSDAT
PubChem 112094