Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7910S1F5QK
EPA CompTox DTXSID70234592

Structure

InChI Key ZDAAPEPLJTXHQY-UHFFFAOYSA-N
Smiles Oc1ccc(cc1)C(=O)OCc1c(Cl)cccc1
InChI
InChI=1S/C14H11ClO3/c15-13-4-2-1-3-11(13)9-18-14(17)10-5-7-12(16)8-6-10/h1-8,16H,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11Cl1O3
Molecular Weight 262.04
AlogP 3.4
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 85392-27-4
NORMAN SUSDAT
FDA SRS 7910S1F5QK
PubChem 2624926
ChemSpider 1948547.0