Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0068109

Structure

InChI Key UZHALXIAWJOLLR-UHFFFAOYSA-N
Smiles Nc1cc(Cl)ccc1C#N
InChI
InChI=1S/C7H5ClN2/c8-6-2-1-5(4-9)7(10)3-6/h1-3H,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl1N2
Molecular Weight 152.01
AlogP 1.79
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 49.81
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 38487-86-4
NORMAN SUSDAT
PubChem 170059
ChemSpider 6990.0