Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80193161

Structure

InChI Key MYGAJZBZLONIBZ-UHFFFAOYSA-N
Smiles COC(=O)c1c(Cl)nccc1
InChI
InChI=1S/C7H6ClNO2/c1-11-7(10)5-3-2-4-9-6(5)8/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Cl1N1O2
Molecular Weight 171.01
AlogP 1.52
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 39.19
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 40134-18-7
NORMAN SUSDAT
PubChem 819931
ChemSpider 87094.0