Keyword(s): Human Metabolites
Molecule Category Free-form
UNII D2KV5G5M9F
EPA CompTox DTXSID40220008

Structure

InChI Key VATQPUHLFQHDBD-UHFFFAOYSA-N
Smiles Cn1c(Cl)cc(=O)n(C)c1=O
InChI
InChI=1S/C6H7ClN2O2/c1-8-4(7)3-5(10)9(2)6(8)11/h3H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7Cl1N2O2
Molecular Weight 174.02
AlogP -0.26
Hydrogen Bond Acceptor 4.0
Polar Surface Area 44.0
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 6972-27-6
NORMAN SUSDAT
FDA SRS D2KV5G5M9F
PubChem 81442
ChemSpider 73485.0