Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 44ERP489RE
EPA CompTox DTXSID80192639

Structure

InChI Key XMVNMWDLOGSUSM-UHFFFAOYSA-N
Smiles Cc1cc(no1)C(=O)Cl
InChI
InChI=1S/C5H4ClNO2/c1-3-2-4(5(6)8)7-9-3/h2H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H4Cl1N1O2
Molecular Weight 144.99
AlogP 1.36
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 43.1
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 39499-34-8
NORMAN SUSDAT
FDA SRS 44ERP489RE
PubChem 2736894
ChemSpider 2018547.0