Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CVU4G4ZE35
EPA CompTox DTXSID00188872

Structure

InChI Key OHIRDULWWGGNJG-UHFFFAOYSA-N
Smiles Oc1cc(cc(O)c1O)C(=O)Cl
InChI
InChI=1S/C7H5ClO4/c8-7(12)3-1-4(9)6(11)5(10)2-3/h1-2,9-11H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl1O4
Molecular Weight 187.99
AlogP 1.18
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 77.76
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 35388-10-4
NORMAN SUSDAT
FDA SRS CVU4G4ZE35
PubChem 3015771
ChemSpider 2283840.0