Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JR25PA9S2J
EPA CompTox DTXSID4070669

Structure

InChI Key IKAFYOYUWZAUCI-UHFFFAOYSA-N
Smiles NC(=O)c1cc(Cl)c(O)cc1O
InChI
InChI=1S/C7H6ClNO3/c8-4-1-3(7(9)12)5(10)2-6(4)11/h1-2,10-11H,(H2,9,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Cl1N1O3
Molecular Weight 187.0
AlogP 1.63
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 84.54
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 67828-45-9
NORMAN SUSDAT
FDA SRS JR25PA9S2J
PubChem 105729
ChemSpider 95293.0