Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 87045U29QJ
EPA CompTox DTXSID8052643

Structure

InChI Key JQVAPEJNIZULEK-UHFFFAOYSA-N
Smiles Oc1ccc(Cl)c(O)c1
InChI
InChI=1S/C6H5ClO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5Cl1O2
Molecular Weight 144.0
AlogP 1.75
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 40.46
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 95-88-5
NORMAN SUSDAT
FDA SRS 87045U29QJ
PubChem 1731
ChemSpider 1668.0