Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QE46AJ59DY
EPA CompTox DTXSID90188346

Structure

InChI Key WDRFYIPWHMGQPN-UHFFFAOYSA-N
Smiles ClN1C(=O)c2ccccc2C1=O
InChI
InChI=1S/C8H4ClNO2/c9-10-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H4Cl1N1O2
Molecular Weight 180.99
AlogP 1.44
Hydrogen Bond Acceptor 2.0
Polar Surface Area 37.38
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 3481-09-2
NORMAN SUSDAT
FDA SRS QE46AJ59DY
PubChem 18997
ChemSpider 17935.0