Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 88U5SHM8HZ
EPA CompTox DTXSID50192787

Structure

InChI Key PAOWOJRQGBFDQG-UHFFFAOYSA-N
Smiles O=c1[nH]c(=O)c2c(o1)cccn2
InChI
InChI=1S/C7H4N2O3/c10-6-5-4(2-1-3-8-5)12-7(11)9-6/h1-3H,(H,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4N2O3
Molecular Weight 164.02
AlogP 0.29
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Polar Surface Area 76.22
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 3971-76-4
NORMAN SUSDAT
FDA SRS 88U5SHM8HZ
PubChem 77593
ChemSpider 69998.0