Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80938094

Structure

InChI Key FTHPLWDYWAKYCY-UHFFFAOYSA-N
Smiles O=C(Cl)C=1C=C(OC)C=C(OC)C1
InChI
InChI=1/C9H9ClO3/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9ClO3
Molecular Weight 200.02
AlogP 2.08
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 35.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 17213-57-9
NORMAN SUSDAT
PubChem 87003