Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GI6X21WSVN
EPA CompTox DTXSID8022167

Structure

InChI Key YRSSHOVRSMQULE-UHFFFAOYSA-N
Smiles Clc1cc(C#N)cc(Cl)c1O
InChI
InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H3Cl2N1O1
Molecular Weight 186.96
AlogP 2.57
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 44.02
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 1891-95-8
NORMAN SUSDAT
FDA SRS GI6X21WSVN
PubChem 74685
ChemSpider 67258.0