Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 927G6VJ94V
EPA CompTox DTXSID90225063

Structure

InChI Key TUIDQYRZDZRHPQ-UHFFFAOYSA-N
Smiles Oc1cc(Cl)cnc1
InChI
InChI=1S/C5H4ClNO/c6-4-1-5(8)3-7-2-4/h1-3,8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H4Cl1N1O1
Molecular Weight 129.0
AlogP 1.44
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 33.12
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 74115-12-1
NORMAN SUSDAT
FDA SRS 927G6VJ94V
PubChem 582305
ChemSpider 258947.0