Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9NV76ZQA7A
EPA CompTox DTXSID50175696

Structure

InChI Key INEMHABDFCKBID-UHFFFAOYSA-N
Smiles Cc1ccc(cc1Cl)C#N
InChI
InChI=1S/C8H6ClN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl1N1
Molecular Weight 151.02
AlogP 2.52
Hydrogen Bond Acceptor 1.0
Polar Surface Area 23.79
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 21423-81-4
NORMAN SUSDAT
FDA SRS 9NV76ZQA7A
PubChem 88894
ChemSpider 80213.0