Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QQR38S559T
EPA CompTox DTXSID80215953

Structure

InChI Key ZHLCARBDIRRRHD-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c(C#N)c(Cl)ccc1
InChI
InChI=1S/C7H3ClN2O2/c8-6-2-1-3-7(10(11)12)5(6)4-9/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H3Cl1N2O2
Molecular Weight 181.99
AlogP 2.12
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 66.93
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 6575-07-1
NORMAN SUSDAT
FDA SRS QQR38S559T
PubChem 81053
ChemSpider 73126.0