Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WL3EE7X98X
EPA CompTox DTXSID6058849

Structure

InChI Key UJCPMVFRZRPROL-UHFFFAOYSA-N
Smiles Oc1cc(Cl)c(O)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C14H7ClO4/c15-8-5-9(16)10-11(14(8)19)13(18)7-4-2-1-3-6(7)12(10)17/h1-5,16,19H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H7Cl1O4
Molecular Weight 274.0
AlogP 2.53
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Polar Surface Area 74.6
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 81-53-8
NORMAN SUSDAT
FDA SRS WL3EE7X98X
PubChem 66482
ChemSpider 59853.0