Keyword(s): Human Metabolites
Molecule Category Free-form
UNII G203D4H1RB
EPA CompTox DTXSID0061325

Structure

InChI Key NHQDETIJWKXCTC-UHFFFAOYSA-N
Smiles OOC(=O)c1cccc(Cl)c1
InChI
InChI=1S/C7H5ClO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl1O3
Molecular Weight 171.99
AlogP 1.97
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 46.53
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 937-14-4
NORMAN SUSDAT
FDA SRS G203D4H1RB
PubChem 70297
ChemSpider 63480.0