Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3DJX63N6JH
EPA CompTox DTXSID00195288

Structure

InChI Key HTGMODSTGYKJDG-UHFFFAOYSA-N
Smiles ClC1(c2ccccc2)c2ccccc2Oc2c1cccc2
InChI
InChI=1S/C19H13ClO/c20-19(14-8-2-1-3-9-14)15-10-4-6-12-17(15)21-18-13-7-5-11-16(18)19/h1-13H

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H13Cl1O1
Molecular Weight 292.07
AlogP 5.32
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 42506-03-6
NORMAN SUSDAT
FDA SRS 3DJX63N6JH
PubChem 170655
ChemSpider 149200.0