Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8RDX889QNB
EPA CompTox DTXSID40216486

Structure

InChI Key SWGPIDCNYAYXMJ-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c(C=O)cc(Cl)cc1
InChI
InChI=1S/C7H4ClNO3/c8-6-1-2-7(9(11)12)5(3-6)4-10/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 6628-86-0
NORMAN SUSDAT
FDA SRS 8RDX889QNB
PubChem 81123
ChemSpider 73190.0