Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80170457

Structure

InChI Key RKEYJFRSDLEQIE-UHFFFAOYSA-N
Smiles Clc1cc(=O)oc2ccccc12
InChI
InChI=1S/C9H5ClO2/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H5Cl1O2
Molecular Weight 180.0
AlogP 2.45
Hydrogen Bond Acceptor 2.0
Polar Surface Area 30.21
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 17831-88-8
NORMAN SUSDAT
PubChem 87326
ChemSpider 78773.0