Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YRS5H97K47
EPA CompTox DTXSID20146171

Structure

InChI Key DXMHBBURYDVYAI-UHFFFAOYSA-N
Smiles Cc1ccc(cc1[N+](=O)[O-])C(=O)Cl
InChI
InChI=1S/C8H6ClNO3/c1-5-2-3-6(8(9)11)4-7(5)10(12)13/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl1N1O3
Molecular Weight 199.0
AlogP 2.28
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 60.21
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 10397-30-5
NORMAN SUSDAT
FDA SRS YRS5H97K47
PubChem 66323
ChemSpider 59701.0