Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1D9GZ8QQXN
EPA CompTox DTXSID3052511

Structure

InChI Key JBWKIWSBJXDJDT-UHFFFAOYSA-N
Smiles ClC(c1ccccc1)(c1ccccc1)c1ccccc1
InChI
InChI=1S/C19H15Cl/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H15Cl1
Molecular Weight 278.09
AlogP 5.22
Number of Rotational Bond 3.0
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 76-83-5
NORMAN SUSDAT
FDA SRS 1D9GZ8QQXN
PubChem 6456
ChemSpider 6214.0