Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NRU7VLG66N
EPA CompTox DTXSID30163455

Structure

InChI Key HEKNQCPDISZPCL-UHFFFAOYSA-N
Smiles CCOC(=O)c1ccc(OC)c(Cl)c1
InChI
InChI=1S/C10H11ClO3/c1-3-14-10(12)7-4-5-9(13-2)8(11)6-7/h4-6H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11Cl1O3
Molecular Weight 214.04
AlogP 2.53
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 35.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 14670-04-3
NORMAN SUSDAT
FDA SRS NRU7VLG66N
PubChem 84588
ChemSpider 76309.0