Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8Y5D22IE4S
EPA CompTox DTXSID6059447

Structure

InChI Key QIHMGEKACAOTPE-UHFFFAOYSA-N
Smiles Nc1cccc2c1C(=O)c1cccc(Cl)c1C2=O
InChI
InChI=1S/C14H8ClNO2/c15-9-5-1-3-7-11(9)13(17)8-4-2-6-10(16)12(8)14(7)18/h1-6H,16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H8Cl1N1O2
Molecular Weight 257.02
AlogP 2.7
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 60.16
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 117-11-3
NORMAN SUSDAT
FDA SRS 8Y5D22IE4S
PubChem 8327
ChemSpider 8024.0