Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BPF36H1G6S
EPA CompTox DTXSID4045973

Structure

InChI Key CTQMJYWDVABFRZ-UHFFFAOYSA-N
Smiles Oc1ccc(Cl)c2cccnc12
InChI
InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/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 130-16-5
NORMAN SUSDAT
FDA SRS BPF36H1G6S
PubChem 2817
ChemSpider 2715.0