Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2SJ6Y866TU
EPA CompTox DTXSID00152593

Structure

InChI Key NDRZSRWMMUGOBP-UHFFFAOYSA-N
Smiles Nc1ccnc2cc(Cl)ccc12
InChI
InChI=1S/C9H7ClN2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H,(H2,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7Cl1N2
Molecular Weight 178.03
AlogP 2.47
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 38.91
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1198-40-9
NORMAN SUSDAT
FDA SRS 2SJ6Y866TU
PubChem 94711
ChemSpider 85459.0