Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4068036

Structure

InChI Key VGDCRPRQQPVICX-UHFFFAOYSA-N
Smiles ONC(=O)c1cc(Cl)ccc1O
InChI
InChI=1S/C7H6ClNO3/c8-4-1-2-6(10)5(3-4)7(11)9-12/h1-3,10,12H,(H,9,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Cl1N1O3
Molecular Weight 187.0
AlogP 1.74
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 73.05
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 37551-43-2
NORMAN SUSDAT
PubChem 169935
ChemSpider 142064.0