Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2577FDE7A8
EPA CompTox DTXSID80209493

Structure

InChI Key USEDMAWWQDFMFY-UHFFFAOYSA-N
Smiles ClC(=O)c1ccc(cc1)C#N
InChI
InChI=1S/C8H4ClNO/c9-8(11)7-3-1-6(5-10)2-4-7/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H4Cl1N1O1
Molecular Weight 165.0
AlogP 1.94
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 40.86
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 6068-72-0
NORMAN SUSDAT
FDA SRS 2577FDE7A8
PubChem 80172
ChemSpider 72418.0