Keyword(s): Human Metabolites
Molecule Category Free-form
UNII L7RN5S2SA7

Structure

InChI Key VCYWZLGOWNCJNJ-UHFFFAOYSA-N
Smiles COC(=O)c1c(Cl)ccc(c1)[N+](=O)[O-]
InChI
InChI=1S/C8H6ClNO4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl1N1O4
Molecular Weight 215.0
AlogP 2.03
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 69.44
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 6307-82-0
NORMAN SUSDAT
FDA SRS L7RN5S2SA7
PubChem 22754
ChemSpider 21331.0