Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C8TZY038QB
EPA CompTox DTXSID6036831

Structure

InChI Key OREQWMWYRYXCDF-UHFFFAOYSA-N
Smiles Nc1ccc(cc1)c1ccc(Cl)cc1
InChI
InChI=1S/C12H10ClN/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10Cl1N1
Molecular Weight 203.05
AlogP 3.59
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 26.02
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 135-68-2
NORMAN SUSDAT
FDA SRS C8TZY038QB
PubChem 8675
ChemSpider 8351.0