Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7C4MMV3FW4
EPA CompTox DTXSID20383842

Structure

InChI Key PMIMPBYTPPRBGD-UHFFFAOYSA-N
Smiles CCOC(=O)c1cccnc1Cl
InChI
InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-4-3-5-10-7(6)9/h3-5H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Cl1N1O2
Molecular Weight 185.02
AlogP 1.91
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 39.19
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1452-94-4
NORMAN SUSDAT
FDA SRS 7C4MMV3FW4