Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5AY689Y3GH
EPA CompTox DTXSID2052447

Structure

InChI Key PGPNJCAMHOJTEF-UHFFFAOYSA-N
Smiles Clc1ccc(Oc2ccccc2)cc1
InChI
InChI=1S/C12H9ClO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9Cl1O1
Molecular Weight 204.03
AlogP 4.13
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 9.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 7005-72-3
NORMAN SUSDAT
FDA SRS 5AY689Y3GH
PubChem 23436
ChemSpider 21915.0