Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ID94IS6N8J
EPA CompTox DTXSID3046112

Structure

InChI Key VLPADTBFADIFKG-UHFFFAOYSA-N
Smiles O=C1C(=O)c2ncccc2-c2cccnc12
InChI
InChI=1S/C12H6N2O2/c15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12(11)16/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H6N2O2
Molecular Weight 210.04
AlogP 1.52
Hydrogen Bond Acceptor 4.0
Polar Surface Area 59.92
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 84-12-8
NORMAN SUSDAT
FDA SRS ID94IS6N8J
PubChem 6764
ChemSpider 6506.0