Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 469845UZF8
EPA CompTox DTXSID2059481

Structure

InChI Key PCTFIHOVQYYAMH-UHFFFAOYSA-N
Smiles OC(=O)c1cc(c(Cl)c(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H3ClN2O6/c8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16/h1-2H,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H3Cl1N2O6
Molecular Weight 245.97
AlogP 1.85
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 123.58
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 118-97-8
NORMAN SUSDAT
FDA SRS 469845UZF8
PubChem 8377
ChemSpider 8074.0