Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K9AEQ8892Y
EPA CompTox DTXSID90236513

Structure

InChI Key RMJFNYXBFISIET-UHFFFAOYSA-N
Smiles Oc1c(Cl)ccc2c1nccc2
InChI
InChI=1S/C9H6ClNO/c10-7-4-3-6-2-1-5-11-8(6)9(7)12/h1-5,12H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6Cl1N1O1
Molecular Weight 179.01
AlogP 2.59
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 33.12
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 876-86-8
NORMAN SUSDAT
FDA SRS K9AEQ8892Y
PubChem 24691
ChemSpider 23089.0