Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PQ8L2L84EL
EPA CompTox DTXSID50222391

Structure

InChI Key RVEATKYEARPWRE-UHFFFAOYSA-N
Smiles COc1c(cc(Cl)c(N)c1)C(=O)[O-]
InChI
InChI=1S/C8H8ClNO3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3H,10H2,1H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Cl1N1O3
Molecular Weight 201.02
AlogP 1.63
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 72.55
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 7206-70-4
NORMAN SUSDAT
FDA SRS PQ8L2L84EL
PubChem 81626
ChemSpider 73655.0