Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GUC45NQ4S4
EPA CompTox DTXSID30215943

Structure

InChI Key GRUHREVRSOOQJG-UHFFFAOYSA-N
Smiles Clc1cc(Cl)c(cc1)C#N
InChI
InChI=1S/C7H3Cl2N/c8-6-2-1-5(4-10)7(9)3-6/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H3Cl2N1
Molecular Weight 170.96
AlogP 2.87
Hydrogen Bond Acceptor 1.0
Polar Surface Area 23.79
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 6574-98-7
NORMAN SUSDAT
FDA SRS GUC45NQ4S4
PubChem 81050
ChemSpider 73123.0