Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 389H8733F1
EPA CompTox DTXSID2044846

Structure

InChI Key HETBKLHJEWXWBM-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(C=O)ccc1Cl
InChI
InChI=1S/C7H4ClNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Cl1N1O3
Molecular Weight 184.99
AlogP 2.06
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 60.21
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 16588-34-4
NORMAN SUSDAT
FDA SRS 389H8733F1
PubChem 85505
ChemSpider 77115.0